3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
61 66 0 1 0 0 0 0 0999 V2000
-5.1632 -3.2190 -0.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8245 3.6766 -0.6583 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9583 1.4401 0.0786 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2923 -0.6163 0.2827 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0092 -0.8910 -0.2743 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9475 1.3687 -0.4481 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9434 -0.4193 -0.0073 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7501 -0.8258 0.3174 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6090 1.0028 1.3901 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5961 -0.5969 -0.5847 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6701 -1.0309 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6161 -0.9379 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6372 -1.5594 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5444 -0.4912 1.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7898 -1.1112 -0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8858 -0.0072 1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5808 0.9429 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7081 0.2685 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0071 0.3043 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6384 -2.0973 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4592 2.6520 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8770 -0.6749 1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6362 1.6054 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1159 -1.9589 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9268 2.7251 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2527 -0.1451 0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0678 -0.8407 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3368 -0.3270 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2565 -1.0429 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7420 0.8452 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3844 -0.1185 -1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8468 1.4715 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9406 0.6087 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3528 -1.1181 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7408 -2.1118 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0349 -0.5586 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 -1.9333 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1857 -1.6227 -1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6125 -2.5703 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5225 -1.4481 2.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0346 0.2406 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2588 -1.8531 -1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7526 -0.1668 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8562 1.0141 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4027 0.0470 2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8766 1.4897 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3888 1.2130 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2858 -0.8794 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9571 -1.7502 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5408 -0.2005 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6925 1.6651 0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6486 -2.9090 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3852 3.7065 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7314 -1.7595 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6716 -1.9200 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7070 -1.3919 -2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1687 -0.6911 -2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9920 0.6171 -2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1074 2.3935 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3402 -0.0941 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7651 1.2602 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 21 2 0 0 0 0
3 30 1 0 0 0 0
3 33 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 21 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
7 48 1 0 0 0 0
8 19 1 0 0 0 0
8 24 2 0 0 0 0
9 26 2 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 25 2 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 32 2 0 0 0 0
31 33 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R)-3-[[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)piperidin-1-yl]methyl]-1,4,7-triazatricyclo[6.3.1.04,12]dodeca-6,8(12),9-triene-5,11-dione
4.2 InChI
InChI=1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2/t19-/m1/s1
4.3 InChIKey
PZFAZQUREQIODZ-LJQANCHMSA-N
4.4 Canonical SMILES
C1CC2=CC(=NC=C2OC1)CNC3CCN(CC3)CC4CN5C(=O)C=CC6=C5N4C(=O)C=N6
4.5 Isomeric SMILES
C1CC2=CC(=NC=C2OC1)CNC3CCN(CC3)C[C@@H]4CN5C(=O)C=CC6=C5N4C(=O)C=N6
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)
