3,5-bis(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile

C46H75N7 — CID 140888792

IUPAC3,5-bis(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile
SMILESN#CC1CC(N2C3CCCCC3C3CCNCC32)C(C2CCC(N3C4CCCCC4C4CCNCC43)CC2)C(N2C3CCCCC3C3CCNCC32)C1
InChIInChI=1S/C46H75N7/c47-25-29-23-41(52-39-11-5-2-8-33(39)36-18-21-49-27-44(36)52)46(42(24-29)53-40-12-6-3-9-34(40)37-19-22-50-28-45(37)53)30-13-15-31(16-14-30)51-38-10-4-1-7-32(38)35-17-20-48-26-43(35)51/h29-46,48-50H,1-24,26-28H2
InChIKeyZBFOPUULPOLYIE-UHFFFAOYSA-N
MW726.15 g/mol
LogP6.39
Rot. Bonds4

About 3,5-bis(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile

3,5-bis(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile (PubChem CID 140888792) has the molecular formula C46H75N7 and a molecular weight of 726.15 g/mol. Its IUPAC name is 3,5-bis(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3,5-bis(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile
PubChem CID140888792
Molecular FormulaC46H75N7
Molecular Weight726.15 g/mol
Exact Mass725.61
IUPAC Name3,5-bis(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile
SMILESN#CC1CC(N2C3CCCCC3C3CCNCC32)C(C2CCC(N3C4CCCCC4C4CCNCC43)CC2)C(N2C3CCCCC3C3CCNCC32)C1
InChIInChI=1S/C46H75N7/c47-25-29-23-41(52-39-11-5-2-8-33(39)36-18-21-49-27-44(36)52)46(42(24-29)53-40-12-6-3-9-34(40)37-19-22-50-28-45(37)53)30-13-15-31(16-14-30)51-38-10-4-1-7-32(38)35-17-20-48-26-43(35)51/h29-46,48-50H,1-24,26-28H2
InChIKeyZBFOPUULPOLYIE-UHFFFAOYSA-N
XLogP6.39
TPSA69.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.15
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3,5-bis(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile with MolForge

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Related Compounds

8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-Dodecahydrocarbazol-9-yl)-5-[4-[3,5-bis(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indole
CID 140888482
9-[4-[3,5-bis(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)cyclohexyl]cyclohexyl]-3-N,3-N,6-N,6-N-tetracyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole-3,6-diamine
CID 140888500
N,N-dicyclohexyl-5-[4-[6-[4-[8-(dicyclohexylamino)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]cyclohexyl]piperidin-2-yl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine
CID 140888511
5-[4-[3,5-bis(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)cyclohexyl]cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine
CID 140888513
N,N-dicyclohexyl-5-[4-[3-[4-[8-(dicyclohexylamino)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]cyclohexyl]piperazin-2-yl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine
CID 140888523
5-[4-[3,5-bis(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl)cyclohexyl]cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine
CID 140888537
4-[4-[3-(5,7-Dicyclohexyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindolo[2,3-b]carbazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl]cyclohexyl]cyclohexane-1-carbonitrile
CID 140888624
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
N,N-dicyclohexyl-5-[4-[4-[6-[4-[4-[8-(dicyclohexylamino)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]cyclohexyl]cyclohexyl]piperazin-2-yl]cyclohexyl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine
CID 140888649
9-[4-[3,5-bis(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl)cyclohexyl]cyclohexyl]-3-N,3-N,6-N,6-N-tetracyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole-3,6-diamine
CID 140888676
5,12-Bis[3,5-di(piperazin-2-yl)cyclohexyl]-1,2,3,4,4a,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b,12c-octadecahydroindolo[3,2-c]carbazole
CID 140888711
7-Cyclohexyl-5-[4-[1-[4-(5-cyclohexylpiperazin-2-yl)cyclohexyl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-3-yl]cyclohexyl]-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,11b,12,12a,12b-octadecahydroindolo[2,3-b]carbazole
CID 140888737

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile?
The IUPAC name of 3,5-bis(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile (CID 140888792) is 3,5-bis(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 3,5-bis(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 3,5-bis(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile is N#CC1CC(N2C3CCCCC3C3CCNCC32)C(C2CCC(N3C4CCCCC4C4CCNCC43)CC2)C(N2C3CCCCC3C3CCNCC32)C1.
What is the InChIKey of 3,5-bis(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile?
The InChIKey is ZBFOPUULPOLYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H75N7/c47-25-29-23-41(52-39-11-5-2-8-33(39)36-18-21-49-27-44(36)52)46(42(24-29)53-40-12-6-3-9-34(40)37-19-22-50-28-45(37)53)30-13-15-31(16-14-30)51-38-10-4-1-7-32(38)35-17-20-48-26-43(35)51/h29-46,48-50H,1-24,26-28H2.
What are the key properties of 3,5-bis(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile?
3,5-bis(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile has a molecular weight of 726.15 g/mol, XLogP of 6.39, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)-4-[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indol-9-yl)cyclohexyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 140888792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).