9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-3,6-bis(1-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole

C54H91N5 — CID 140888542

IUPAC9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-3,6-bis(1-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
SMILESC1CCC(N2CCC3CCC(C4CCC5C(C4)C4CC(C6CCC7CCN(C8CCCCC8)C7C6)CCC4N5C4CCC(C5CCNC6NCCCC65)CC4)CC32)CC1
InChIInChI=1S/C54H91N5/c1-3-8-43(9-4-1)57-30-26-37-13-15-41(34-52(37)57)39-19-23-50-48(32-39)49-33-40(42-16-14-38-27-31-58(53(38)35-42)44-10-5-2-6-11-44)20-24-51(49)59(50)45-21-17-36(18-22-45)46-25-29-56-54-47(46)12-7-28-55-54/h36-56H,1-35H2
InChIKeyQPBSQYUWMHFCRA-UHFFFAOYSA-N
MW810.36 g/mol
LogP11.01
Rot. Bonds6

About 9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-3,6-bis(1-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole

9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-3,6-bis(1-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (PubChem CID 140888542) has the molecular formula C54H91N5 and a molecular weight of 810.36 g/mol. Its IUPAC name is 9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-3,6-bis(1-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.

Molecular Properties

Compound Name9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-3,6-bis(1-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
PubChem CID140888542
Molecular FormulaC54H91N5
Molecular Weight810.36 g/mol
Exact Mass809.73
IUPAC Name9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-3,6-bis(1-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
SMILESC1CCC(N2CCC3CCC(C4CCC5C(C4)C4CC(C6CCC7CCN(C8CCCCC8)C7C6)CCC4N5C4CCC(C5CCNC6NCCCC65)CC4)CC32)CC1
InChIInChI=1S/C54H91N5/c1-3-8-43(9-4-1)57-30-26-37-13-15-41(34-52(37)57)39-19-23-50-48(32-39)49-33-40(42-16-14-38-27-31-58(53(38)35-42)44-10-5-2-6-11-44)20-24-51(49)59(50)45-21-17-36(18-22-45)46-25-29-56-54-47(46)12-7-28-55-54/h36-56H,1-35H2
InChIKeyQPBSQYUWMHFCRA-UHFFFAOYSA-N
XLogP11.01
TPSA33.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.36
LogP ≤ 511.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-3,6-bis(1-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-3,6-bis(1-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
The IUPAC name of 9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-3,6-bis(1-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole (CID 140888542) is 9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-3,6-bis(1-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole.
What is the SMILES notation for 9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-3,6-bis(1-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
The canonical SMILES for 9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-3,6-bis(1-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is C1CCC(N2CCC3CCC(C4CCC5C(C4)C4CC(C6CCC7CCN(C8CCCCC8)C7C6)CCC4N5C4CCC(C5CCNC6NCCCC65)CC4)CC32)CC1.
What is the InChIKey of 9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-3,6-bis(1-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
The InChIKey is QPBSQYUWMHFCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H91N5/c1-3-8-43(9-4-1)57-30-26-37-13-15-41(34-52(37)57)39-19-23-50-48(32-39)49-33-40(42-16-14-38-27-31-58(53(38)35-42)44-10-5-2-6-11-44)20-24-51(49)59(50)45-21-17-36(18-22-45)46-25-29-56-54-47(46)12-7-28-55-54/h36-56H,1-35H2.
What are the key properties of 9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-3,6-bis(1-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole?
9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-3,6-bis(1-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole has a molecular weight of 810.36 g/mol, XLogP of 11.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,8-naphthyridin-4-yl)cyclohexyl]-3,6-bis(1-cyclohexyl-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole is sourced from PubChem (CID 140888542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).