9-[4-[3,5-bis(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)cyclohexyl]cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-amine

C50H86N6 — CID 140888648

IUPAC9-[4-[3,5-bis(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)cyclohexyl]cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-amine
SMILESC1CCC(N(C2CCCCC2)C2CCC3C(C2)C2CCCCC2N3C2CCC(C3CC(N4CCC5CNCCC54)CC(N4CCC5CNCCC54)C3)CC2)CC1
InChIInChI=1S/C50H86N6/c1-3-9-39(10-4-1)55(40-11-5-2-6-12-40)42-19-20-50-46(32-42)45-13-7-8-14-49(45)56(50)41-17-15-35(16-18-41)38-29-43(53-27-23-36-33-51-25-21-47(36)53)31-44(30-38)54-28-24-37-34-52-26-22-48(37)54/h35-52H,1-34H2
InChIKeyPUUNDMUWCUKOTI-UHFFFAOYSA-N
MW771.28 g/mol
LogP8.83
Rot. Bonds7

About 9-[4-[3,5-bis(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)cyclohexyl]cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-amine

9-[4-[3,5-bis(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)cyclohexyl]cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-amine (PubChem CID 140888648) has the molecular formula C50H86N6 and a molecular weight of 771.28 g/mol. Its IUPAC name is 9-[4-[3,5-bis(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)cyclohexyl]cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-amine.

Molecular Properties

Compound Name9-[4-[3,5-bis(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)cyclohexyl]cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-amine
PubChem CID140888648
Molecular FormulaC50H86N6
Molecular Weight771.28 g/mol
Exact Mass770.69
IUPAC Name9-[4-[3,5-bis(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)cyclohexyl]cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-amine
SMILESC1CCC(N(C2CCCCC2)C2CCC3C(C2)C2CCCCC2N3C2CCC(C3CC(N4CCC5CNCCC54)CC(N4CCC5CNCCC54)C3)CC2)CC1
InChIInChI=1S/C50H86N6/c1-3-9-39(10-4-1)55(40-11-5-2-6-12-40)42-19-20-50-46(32-42)45-13-7-8-14-49(45)56(50)41-17-15-35(16-18-41)38-29-43(53-27-23-36-33-51-25-21-47(36)53)31-44(30-38)54-28-24-37-34-52-26-22-48(37)54/h35-52H,1-34H2
InChIKeyPUUNDMUWCUKOTI-UHFFFAOYSA-N
XLogP8.83
TPSA37.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.28
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 9-[4-[3,5-bis(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)cyclohexyl]cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3,5-bis(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)cyclohexyl]cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-amine?
The IUPAC name of 9-[4-[3,5-bis(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)cyclohexyl]cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-amine (CID 140888648) is 9-[4-[3,5-bis(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)cyclohexyl]cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-amine.
What is the SMILES notation for 9-[4-[3,5-bis(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)cyclohexyl]cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-amine?
The canonical SMILES for 9-[4-[3,5-bis(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)cyclohexyl]cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-amine is C1CCC(N(C2CCCCC2)C2CCC3C(C2)C2CCCCC2N3C2CCC(C3CC(N4CCC5CNCCC54)CC(N4CCC5CNCCC54)C3)CC2)CC1.
What is the InChIKey of 9-[4-[3,5-bis(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)cyclohexyl]cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-amine?
The InChIKey is PUUNDMUWCUKOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H86N6/c1-3-9-39(10-4-1)55(40-11-5-2-6-12-40)42-19-20-50-46(32-42)45-13-7-8-14-49(45)56(50)41-17-15-35(16-18-41)38-29-43(53-27-23-36-33-51-25-21-47(36)53)31-44(30-38)54-28-24-37-34-52-26-22-48(37)54/h35-52H,1-34H2.
What are the key properties of 9-[4-[3,5-bis(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)cyclohexyl]cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-amine?
9-[4-[3,5-bis(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)cyclohexyl]cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-amine has a molecular weight of 771.28 g/mol, XLogP of 8.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[3,5-bis(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl)cyclohexyl]cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-amine is sourced from PubChem (CID 140888648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).