3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-6-[3-[3,5-di(piperidin-4-yl)cyclohexyl]azetidin-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole

C49H83N5 — CID 155621707

About 3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-6-[3-[3,5-di(piperidin-4-yl)cyclohexyl]azetidin-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole

3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-6-[3-[3,5-di(piperidin-4-yl)cyclohexyl]azetidin-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (PubChem CID 155621707) has the molecular formula C49H83N5 and a molecular weight of 742.24 g/mol. Its IUPAC name is 3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-6-[3-[3,5-di(piperidin-4-yl)cyclohexyl]azetidin-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.

Molecular Properties

• Compound Name: 3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-6-[3-[3,5-di(piperidin-4-yl)cyclohexyl]azetidin-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
• PubChem CID: 155621707
• Molecular Formula: C49H83N5
• Molecular Weight: 742.24 g/mol
• Exact Mass: 741.66
• IUPAC Name: 3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-6-[3-[3,5-di(piperidin-4-yl)cyclohexyl]azetidin-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
• SMILES: C1CCC(N2C3CCC(N4CC(C5CC(C6CCNCC6)CC(C6CCNCC6)C5)C4)CC3C3CC(N4C5CCCCC5C5CCCCC54)CCC32)CC1
• InChI: InChI=1S/C49H83N5/c1-2-8-39(9-3-1)53-48-16-14-40(52-31-38(32-52)37-27-35(33-18-22-50-23-19-33)26-36(28-37)34-20-24-51-25-21-34)29-44(48)45-30-41(15-17-49(45)53)54-46-12-6-4-10-42(46)43-11-5-7-13-47(43)54/h33-51H,1-32H2
• InChIKey: GONZIVWGPXFJIH-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 33.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.24
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-6-[3-[3,5-di(piperidin-4-yl)cyclohexyl]azetidin-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?

The IUPAC name of 3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-6-[3-[3,5-di(piperidin-4-yl)cyclohexyl]azetidin-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (CID 155621707) is 3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-6-[3-[3,5-di(piperidin-4-yl)cyclohexyl]azetidin-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.

What is the SMILES notation for 3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-6-[3-[3,5-di(piperidin-4-yl)cyclohexyl]azetidin-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?

The canonical SMILES for 3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-6-[3-[3,5-di(piperidin-4-yl)cyclohexyl]azetidin-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is C1CCC(N2C3CCC(N4CC(C5CC(C6CCNCC6)CC(C6CCNCC6)C5)C4)CC3C3CC(N4C5CCCCC5C5CCCCC54)CCC32)CC1.

What is the InChIKey of 3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-6-[3-[3,5-di(piperidin-4-yl)cyclohexyl]azetidin-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?

The InChIKey is GONZIVWGPXFJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H83N5/c1-2-8-39(9-3-1)53-48-16-14-40(52-31-38(32-52)37-27-35(33-18-22-50-23-19-33)26-36(28-37)34-20-24-51-25-21-34)29-44(48)45-30-41(15-17-49(45)53)54-46-12-6-4-10-42(46)43-11-5-7-13-47(43)54/h33-51H,1-32H2.

What are the key properties of 3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-6-[3-[3,5-di(piperidin-4-yl)cyclohexyl]azetidin-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?

3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-6-[3-[3,5-di(piperidin-4-yl)cyclohexyl]azetidin-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole has a molecular weight of 742.24 g/mol, XLogP of 9.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-9-cyclohexyl-6-[3-[3,5-di(piperidin-4-yl)cyclohexyl]azetidin-1-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is sourced from PubChem (CID 155621707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).