12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol;1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol

C85H95Cl2F3N14O2 — CID 158588182

About 12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol;1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol

12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol;1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol (PubChem CID 158588182) has the molecular formula C85H95Cl2F3N14O2 and a molecular weight of 1472.69 g/mol. Its IUPAC name is 12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol;1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol.

Molecular Properties

• Compound Name: 12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol;1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol
• PubChem CID: 158588182
• Molecular Formula: C85H95Cl2F3N14O2
• Molecular Weight: 1472.69 g/mol
• Exact Mass: 1470.71
• IUPAC Name: 12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol;1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol
• SMILES: CN1CCc2c(c3cc(Cl)cnc3n2CCc2ccc(C(F)(F)F)nc2)C1.Cc1cc(C)c2c(c1)c1c(n2CC(C)(O)c2ccncc2)CCN2CCCC12.Cc1ccc(CCn2c3c(c4cc(Cl)cnc42)CN(C)CC3)cn1.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2ccncc2)CCN2CCCC12
• InChI: InChI=1S/C24H29N3O.C23H27N3O.C19H18ClF3N4.C19H21ClN4/c1-16-13-17(2)23-19(14-16)22-20-5-4-11-26(20)12-8-21(22)27(23)15-24(3,28)18-6-9-25-10-7-18;1-16-5-6-19-18(14-16)22-20-4-3-12-25(20)13-9-21(22)26(19)15-23(2,27)17-7-10-24-11-8-17;1-26-6-5-16-15(11-26)14-8-13(20)10-25-18(14)27(16)7-4-12-2-3-17(24-9-12)19(21,22)23;1-13-3-4-14(10-21-13)5-8-24-18-6-7-23(2)12-17(18)16-9-15(20)11-22-19(16)24/h6-7,9-10,13-14,20,28H,4-5,8,11-12,15H2,1-3H3;5-8,10-11,14,20,27H,3-4,9,12-13,15H2,1-2H3;2-3,8-10H,4-7,11H2,1H3;3-4,9-11H,5-8,12H2,1-2H3
• InChIKey: HUCDTTYKISVAIC-UHFFFAOYSA-N
• XLogP: 16.16
• TPSA: 150.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1472.69
LogP ≤ 5	16.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol;1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol?

The IUPAC name of 12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol;1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol (CID 158588182) is 12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol;1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol.

What is the SMILES notation for 12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol;1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol?

The canonical SMILES for 12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol;1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol is CN1CCc2c(c3cc(Cl)cnc3n2CCc2ccc(C(F)(F)F)nc2)C1.Cc1cc(C)c2c(c1)c1c(n2CC(C)(O)c2ccncc2)CCN2CCCC12.Cc1ccc(CCn2c3c(c4cc(Cl)cnc42)CN(C)CC3)cn1.Cc1ccc2c(c1)c1c(n2CC(C)(O)c2ccncc2)CCN2CCCC12.

What is the InChIKey of 12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol;1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol?

The InChIKey is HUCDTTYKISVAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O.C23H27N3O.C19H18ClF3N4.C19H21ClN4/c1-16-13-17(2)23-19(14-16)22-20-5-4-11-26(20)12-8-21(22)27(23)15-24(3,28)18-6-9-25-10-7-18;1-16-5-6-19-18(14-16)22-20-4-3-12-25(20)13-9-21(22)26(19)15-23(2,27)17-7-10-24-11-8-17;1-26-6-5-16-15(11-26)14-8-13(20)10-25-18(14)27(16)7-4-12-2-3-17(24-9-12)19(21,22)23;1-13-3-4-14(10-21-13)5-8-24-18-6-7-23(2)12-17(18)16-9-15(20)11-22-19(16)24/h6-7,9-10,13-14,20,28H,4-5,8,11-12,15H2,1-3H3;5-8,10-11,14,20,27H,3-4,9,12-13,15H2,1-2H3;2-3,8-10H,4-7,11H2,1H3;3-4,9-11H,5-8,12H2,1-2H3.

What are the key properties of 12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol;1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol?

12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol;1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol has a molecular weight of 1472.69 g/mol, XLogP of 16.16, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 12-chloro-4-methyl-8-[2-(6-methyl-3-pyridinyl)ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-chloro-4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;1-(8,10-dimethyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol;1-(10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol is sourced from PubChem (CID 158588182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).