3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
63 68 0 0 0 0 0 0 0999 V2000
-6.8870 -1.1145 0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4018 -0.2305 -0.1389 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0970 -2.4548 -0.2000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5160 1.3093 -0.0581 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1869 3.6426 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8071 0.1660 -0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1370 -1.4762 0.1394 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0692 3.0251 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2041 0.9414 -0.0479 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7441 -1.5614 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4610 -1.6025 -1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3781 -1.9291 1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7568 -2.5791 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7007 -2.9261 -0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5821 -3.2292 1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3526 -3.2417 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7811 -0.1058 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8308 1.0210 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6918 -1.2264 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8592 1.9579 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0787 1.2431 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4939 3.3034 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2896 2.6357 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8424 -1.1362 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7308 0.3223 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2832 -1.5279 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1428 -0.1156 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6214 0.9091 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2687 2.2913 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4975 -1.9042 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6471 2.2988 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3853 0.2838 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4526 3.0106 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7600 -0.8204 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7086 -1.4063 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2806 -2.0015 1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7786 -1.1196 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8582 -2.4152 -1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4517 -3.6191 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2877 -3.7443 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2227 -2.8634 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2681 -3.3605 2.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2217 -4.0866 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1371 -4.2204 0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3712 -2.5035 0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6773 -3.2865 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0737 1.6647 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2075 4.1173 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3930 -1.9016 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2707 -1.1047 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7801 1.3625 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3714 -0.2795 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2745 -2.5445 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6707 -0.8619 -1.8364 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5575 0.5961 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7769 -0.0762 1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1814 4.0339 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1253 -1.9002 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9677 -1.2607 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4969 -2.9327 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5872 2.8437 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2796 -0.7961 -0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4681 4.0953 0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
3 46 1 0 0 0 0
4 18 2 0 0 0 0
4 23 1 0 0 0 0
5 22 1 0 0 0 0
5 23 2 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
6 28 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
7 30 1 0 0 0 0
8 23 1 0 0 0 0
8 29 1 0 0 0 0
8 57 1 0 0 0 0
9 29 2 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 36 1 0 0 0 0
12 37 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 16 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 19 1 0 0 0 0
17 21 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
29 33 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 33 2 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
4.2 InChI
InChI=1S/C24H30N8O/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23/h5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29)
4.3 InChIKey
PDGKHKMBHVFCMG-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CN=C(C=C2)NC3=NC=C4C=C5C(=O)NCC6(N5C4=N3)CCCCC6
4.5 Isomeric SMILES
-
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)
