8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-5-[4-(2,6-dicyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole

C45H77N5 — CID 140888622

About 8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-5-[4-(2,6-dicyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole

8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-5-[4-(2,6-dicyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole (PubChem CID 140888622) has the molecular formula C45H77N5 and a molecular weight of 688.15 g/mol. Its IUPAC name is 8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-5-[4-(2,6-dicyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-5-[4-(2,6-dicyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole
• PubChem CID: 140888622
• Molecular Formula: C45H77N5
• Molecular Weight: 688.15 g/mol
• Exact Mass: 687.62
• IUPAC Name: 8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-5-[4-(2,6-dicyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole
• SMILES: C1CCC(C2CC(C3CCC(N4C5CCNCC5C5CC(N6C7CCCCC7C7CCCCC76)CCC54)CC3)NC(C3CCCCC3)N2)CC1
• InChI: InChI=1S/C45H77N5/c1-3-11-30(12-4-1)39-28-40(48-45(47-39)32-13-5-2-6-14-32)31-19-21-33(22-20-31)49-43-24-23-34(27-37(43)38-29-46-26-25-44(38)49)50-41-17-9-7-15-35(41)36-16-8-10-18-42(36)50/h30-48H,1-29H2
• InChIKey: RXGJQGQQMUOSQP-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 42.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.15
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-5-[4-(2,6-dicyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole?

The IUPAC name of 8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-5-[4-(2,6-dicyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole (CID 140888622) is 8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-5-[4-(2,6-dicyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole.

What is the SMILES notation for 8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-5-[4-(2,6-dicyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole?

The canonical SMILES for 8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-5-[4-(2,6-dicyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole is C1CCC(C2CC(C3CCC(N4C5CCNCC5C5CC(N6C7CCCCC7C7CCCCC76)CCC54)CC3)NC(C3CCCCC3)N2)CC1.

What is the InChIKey of 8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-5-[4-(2,6-dicyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole?

The InChIKey is RXGJQGQQMUOSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H77N5/c1-3-11-30(12-4-1)39-28-40(48-45(47-39)32-13-5-2-6-14-32)31-19-21-33(22-20-31)49-43-24-23-34(27-37(43)38-29-46-26-25-44(38)49)50-41-17-9-7-15-35(41)36-16-8-10-18-42(36)50/h30-48H,1-29H2.

What are the key properties of 8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-5-[4-(2,6-dicyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole?

8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-5-[4-(2,6-dicyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole has a molecular weight of 688.15 g/mol, XLogP of 8.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-5-[4-(2,6-dicyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole is sourced from PubChem (CID 140888622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).