3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
93100 0 1 0 0 0 0 0999 V2000
-8.3478 5.9339 -0.9049 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1262 0.9786 -0.8400 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0269 -0.9458 0.7286 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6584 -6.0556 2.2196 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5836 1.6655 -0.1373 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7181 3.3185 -0.1049 N 0 0 1 0 0 0 0 0 0 0 0 0
-5.3813 0.8165 0.2348 N 0 0 1 0 0 0 0 0 0 0 0 0
4.0042 -0.3684 -1.2667 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4414 -1.9529 -2.9624 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7514 -1.6671 0.9389 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7801 -4.0296 0.7825 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4571 -5.7169 1.3054 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1511 4.6403 1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4783 3.2454 0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6754 5.0332 0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1266 2.8099 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1449 3.7504 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1972 4.4862 2.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1560 5.7101 0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2283 1.8527 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9342 3.1652 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2158 0.3940 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1412 4.6653 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2513 3.2547 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7509 1.8717 -0.5839 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2389 2.3285 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4669 -0.3473 -1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8322 0.9097 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3434 0.8066 -0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6277 4.8391 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9278 5.6428 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0281 1.6276 -2.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7425 -0.4212 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2644 -1.5311 -1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4204 -2.1459 -0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4092 -1.6062 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4261 -0.5050 0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7124 -3.2658 -1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2717 -1.6215 0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7484 -2.8216 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4318 -2.7981 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7367 -3.0443 -3.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8680 -3.7301 -2.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7904 -3.9820 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6148 -3.6483 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4525 -4.3064 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2641 -4.9968 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9059 -5.4403 1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0808 -6.7980 2.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9617 2.5463 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1069 3.3728 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6922 5.7727 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0811 5.4274 1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9466 5.4297 3.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4878 3.7270 3.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1967 4.1871 3.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9222 6.6783 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1461 5.8428 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1750 5.4350 1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9560 3.6248 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1819 -0.1650 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2597 0.5630 -0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8169 5.0147 1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8462 3.4695 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8338 4.0108 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6633 1.8710 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3335 2.3594 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8720 2.5360 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6293 0.1499 -2.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8414 -1.3746 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1540 0.2314 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3593 0.6168 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1505 4.0342 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2368 5.1728 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3514 6.5369 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5775 5.2482 -1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0991 1.6254 -2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6229 0.6613 -2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5566 2.4044 -2.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4369 -1.6154 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8497 0.3765 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2831 -2.4467 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0793 -0.9650 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2607 -3.7504 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8934 -3.3656 -4.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3331 -4.5999 -2.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3349 -4.7607 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9707 -2.8353 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3054 -5.3028 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9440 -0.6558 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8829 -6.3844 2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4948 -7.5312 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3586 -7.3003 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
1 31 1 0 0 0 0
2 29 2 0 0 0 0
3 39 1 0 0 0 0
3 90 1 0 0 0 0
4 48 2 0 0 0 0
5 16 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
6 26 1 0 0 0 0
7 25 1 0 0 0 0
7 28 1 0 0 0 0
7 33 1 0 0 0 0
8 27 1 0 0 0 0
8 29 1 0 0 0 0
8 34 1 0 0 0 0
9 34 2 0 0 0 0
9 42 1 0 0 0 0
10 37 1 0 0 0 0
10 41 2 0 0 0 0
11 41 1 0 0 0 0
11 46 1 0 0 0 0
11 87 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 17 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 17 2 0 0 0 0
17 21 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 21 2 0 0 0 0
20 29 1 0 0 0 0
21 60 1 0 0 0 0
22 27 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
23 63 1 0 0 0 0
24 25 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 32 1 0 0 0 0
25 66 1 0 0 0 0
26 28 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
33 36 1 0 0 0 0
33 37 2 0 0 0 0
34 35 1 0 0 0 0
35 38 2 0 0 0 0
35 39 1 0 0 0 0
36 40 2 0 0 0 0
36 80 1 0 0 0 0
37 81 1 0 0 0 0
38 43 1 0 0 0 0
38 44 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
40 41 1 0 0 0 0
40 84 1 0 0 0 0
42 43 2 0 0 0 0
42 85 1 0 0 0 0
43 86 1 0 0 0 0
44 45 1 0 0 0 0
44 47 2 0 0 0 0
45 46 2 0 0 0 0
45 88 1 0 0 0 0
46 48 1 0 0 0 0
47 89 1 0 0 0 0
49 91 1 0 0 0 0
49 92 1 0 0 0 0
49 93 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]pyridin-2-yl]amino]-6-oxopyridin-3-yl]pyridin-2-yl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
4.2 InChI
InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1
4.3 InChIKey
WNEODWDFDXWOLU-QHCPKHFHSA-N
4.4 Canonical SMILES
CC1CN(CCN1C2=CN=C(C=C2)NC3=CC(=CN(C3=O)C)C4=C(C(=NC=C4)N5CCN6C7=C(CC(C7)(C)C)C=C6C5=O)CO)C8COC8
4.5 Isomeric SMILES
C[C@H]1CN(CCN1C2=CN=C(C=C2)NC3=CC(=CN(C3=O)C)C4=C(C(=NC=C4)N5CCN6C7=C(CC(C7)(C)C)C=C6C5=O)CO)C8COC8
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
