2-[9-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)-6-cyclohexylpiperidin-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-2-yl]-9-(3-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-1-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole

C54H80N4 — CID 130349351

About 2-[9-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)-6-cyclohexylpiperidin-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-2-yl]-9-(3-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-1-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole

2-[9-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)-6-cyclohexylpiperidin-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-2-yl]-9-(3-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-1-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole (PubChem CID 130349351) has the molecular formula C54H80N4 and a molecular weight of 785.26 g/mol. Its IUPAC name is 2-[9-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)-6-cyclohexylpiperidin-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-2-yl]-9-(3-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-1-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole.

Molecular Properties

• Compound Name: 2-[9-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)-6-cyclohexylpiperidin-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-2-yl]-9-(3-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-1-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole
• PubChem CID: 130349351
• Molecular Formula: C54H80N4
• Molecular Weight: 785.26 g/mol
• Exact Mass: 784.64
• IUPAC Name: 2-[9-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)-6-cyclohexylpiperidin-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-2-yl]-9-(3-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-1-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole
• SMILES: CC1NC(N2C3C=CCCC3C3CCC(C4CCC5C6C=CCCC6N(C6CC(C7C=CCC8C=CCCC87)CC(C7CCCCC7)N6)C5C4)CC32)C2C=CCCC12
• InChI: InChI=1S/C54H80N4/c1-34-40-18-7-8-22-47(40)54(55-34)58-50-25-12-10-21-44(50)46-29-27-38(32-52(46)58)37-26-28-45-43-20-9-11-24-49(43)57(51(45)31-37)53-33-39(30-48(56-53)36-15-3-2-4-16-36)42-23-13-17-35-14-5-6-19-41(35)42/h5,8-9,12-14,20,22-23,25,34-56H,2-4,6-7,10-11,15-19,21,24,26-33H2,1H3
• InChIKey: LHOZZFWAVUOBPO-UHFFFAOYSA-N
• XLogP: 11.19
• TPSA: 30.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.26
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)-6-cyclohexylpiperidin-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-2-yl]-9-(3-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-1-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole?

The IUPAC name of 2-[9-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)-6-cyclohexylpiperidin-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-2-yl]-9-(3-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-1-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole (CID 130349351) is 2-[9-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)-6-cyclohexylpiperidin-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-2-yl]-9-(3-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-1-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole.

What is the SMILES notation for 2-[9-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)-6-cyclohexylpiperidin-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-2-yl]-9-(3-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-1-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole?

The canonical SMILES for 2-[9-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)-6-cyclohexylpiperidin-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-2-yl]-9-(3-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-1-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole is CC1NC(N2C3C=CCCC3C3CCC(C4CCC5C6C=CCCC6N(C6CC(C7C=CCC8C=CCCC87)CC(C7CCCCC7)N6)C5C4)CC32)C2C=CCCC12.

What is the InChIKey of 2-[9-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)-6-cyclohexylpiperidin-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-2-yl]-9-(3-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-1-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole?

The InChIKey is LHOZZFWAVUOBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H80N4/c1-34-40-18-7-8-22-47(40)54(55-34)58-50-25-12-10-21-44(50)46-29-27-38(32-52(46)58)37-26-28-45-43-20-9-11-24-49(43)57(51(45)31-37)53-33-39(30-48(56-53)36-15-3-2-4-16-36)42-23-13-17-35-14-5-6-19-41(35)42/h5,8-9,12-14,20,22-23,25,34-56H,2-4,6-7,10-11,15-19,21,24,26-33H2,1H3.

What are the key properties of 2-[9-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)-6-cyclohexylpiperidin-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-2-yl]-9-(3-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-1-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole?

2-[9-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)-6-cyclohexylpiperidin-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-2-yl]-9-(3-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-1-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole has a molecular weight of 785.26 g/mol, XLogP of 11.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[4-(1,4,4a,7,8,8a-hexahydronaphthalen-1-yl)-6-cyclohexylpiperidin-2-yl]-1,2,3,4,4a,4b,7,8,8a,9a-decahydrocarbazol-2-yl]-9-(3-methyl-2,3,3a,4,5,7a-hexahydro-1H-isoindol-1-yl)-1,2,3,4,4a,4b,5,6,8a,9a-decahydrocarbazole is sourced from PubChem (CID 130349351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).