C96H113N19O2 — CID 157353812
7-[2-azido-2-(6-methyl-3-pyridinyl)ethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylpropyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;5-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]pent-1-en-2-ol;10-methyl-7-[2-(6-methyl-3-pyridinyl)propyl]-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole (PubChem CID 157353812) has the molecular formula C96H113N19O2 and a molecular weight of 1565.09 g/mol. Its IUPAC name is 7-[2-azido-2-(6-methyl-3-pyridinyl)ethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylpropyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;5-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]pent-1-en-2-ol;10-methyl-7-[2-(6-methyl-3-pyridinyl)propyl]-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole.
| Compound Name | 7-[2-azido-2-(6-methyl-3-pyridinyl)ethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylpropyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;5-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]pent-1-en-2-ol;10-methyl-7-[2-(6-methyl-3-pyridinyl)propyl]-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole |
|---|---|
| PubChem CID | 157353812 |
| Molecular Formula | C96H113N19O2 |
| Molecular Weight | 1565.09 g/mol |
| Exact Mass | 1563.93 |
| IUPAC Name | 7-[2-azido-2-(6-methyl-3-pyridinyl)ethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;7-(2-azido-2-pyrazin-2-ylpropyl)-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole;5-[2-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethoxy]pent-1-en-2-ol;10-methyl-7-[2-(6-methyl-3-pyridinyl)propyl]-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole |
| SMILES | C=C(O)CCCOC(Cn1c2c(c3cc(C)ccc31)C1CCCN1CC2)c1ccncc1.Cc1ccc2c(c1)c1c(n2CC(C)(N=[N+]=[N-])c2cnccn2)CCN2CCCC12.Cc1ccc2c(c1)c1c(n2CC(C)c2ccc(C)nc2)CCN2CCCC12.Cc1ccc2c(c1)c1c(n2CC(N=[N+]=[N-])c2ccc(C)nc2)CCN2CCCC12 |
| InChI | InChI=1S/C27H33N3O2.C24H29N3.C23H26N6.C22H25N7/c1-19-7-8-23-22(17-19)27-24-6-3-14-29(24)15-11-25(27)30(23)18-26(21-9-12-28-13-10-21)32-16-4-5-20(2)31;1-16-6-9-21-20(13-16)24-22-5-4-11-26(22)12-10-23(24)27(21)15-17(2)19-8-7-18(3)25-14-19;1-15-5-8-20-18(12-15)23-21-4-3-10-28(21)11-9-22(23)29(20)14-19(26-27-24)17-7-6-16(2)25-13-17;1-15-5-6-17-16(12-15)21-18-4-3-10-28(18)11-7-19(21)29(17)14-22(2,26-27-23)20-13-24-8-9-25-20/h7-10,12-13,17,24,26,31H,2-6,11,14-16,18H2,1H3;6-9,13-14,17,22H,4-5,10-12,15H2,1-3H3;5-8,12-13,19,21H,3-4,9-11,14H2,1-2H3;5-6,8-9,12-13,18H,3-4,7,10-11,14H2,1-2H3 |
| InChIKey | BHVNCZMOLRTXNZ-UHFFFAOYSA-N |
| XLogP | 20.85 |
| TPSA | 224.11 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 117 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1565.09 |
| LogP ≤ 5 | 20.85 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 17 |
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'} |
|---|