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

C70H119N7 — CID 140888500

IUPAC9-[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
SMILESC1CCC(N(C2CCCCC2)C2CCC3C(C2)C2CC(N(C4CCCCC4)C4CCCCC4)CCC2N3C2CCC(C3CC(N4C5CCCCC5C5CCNCC54)CC(N4C5CCCCC5C5CCNCC54)C3)CC2)CC1
InChIInChI=1S/C70H119N7/c1-5-17-50(18-6-1)73(51-19-7-2-8-20-51)55-33-35-67-63(44-55)64-45-56(74(52-21-9-3-10-22-52)53-23-11-4-12-24-53)34-36-68(64)75(67)54-31-29-48(30-32-54)49-41-57(76-65-27-15-13-25-59(65)61-37-39-71-46-69(61)76)43-58(42-49)77-66-28-16-14-26-60(66)62-38-40-72-47-70(62)77/h48-72H,1-47H2
InChIKeyBRLRAGYGIOVQQQ-UHFFFAOYSA-N
MW1058.77 g/mol
LogP14.11
Rot. Bonds10

About 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

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 (PubChem CID 140888500) has the molecular formula C70H119N7 and a molecular weight of 1058.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID140888500
Molecular FormulaC70H119N7
Molecular Weight1058.77 g/mol
Exact Mass1057.95
IUPAC Name9-[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
SMILESC1CCC(N(C2CCCCC2)C2CCC3C(C2)C2CC(N(C4CCCCC4)C4CCCCC4)CCC2N3C2CCC(C3CC(N4C5CCCCC5C5CCNCC54)CC(N4C5CCCCC5C5CCNCC54)C3)CC2)CC1
InChIInChI=1S/C70H119N7/c1-5-17-50(18-6-1)73(51-19-7-2-8-20-51)55-33-35-67-63(44-55)64-45-56(74(52-21-9-3-10-22-52)53-23-11-4-12-24-53)34-36-68(64)75(67)54-31-29-48(30-32-54)49-41-57(76-65-27-15-13-25-59(65)61-37-39-71-46-69(61)76)43-58(42-49)77-66-28-16-14-26-60(66)62-38-40-72-47-70(62)77/h48-72H,1-47H2
InChIKeyBRLRAGYGIOVQQQ-UHFFFAOYSA-N
XLogP14.11
TPSA40.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001058.77
LogP ≤ 514.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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]-5-(2,3,4,5,6-pentafluorocyclohexyl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine
CID 140888662
N,N-dicyclohexyl-5-[3-[8-(dicyclohexylamino)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]-5-(3,4,5-trifluorocyclohexyl)cyclohexyl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-8-amine
CID 140888682
3-[9-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-1-yl]-2,3,4,4a,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-pyrido[3,2-b]indole
CID 118586954
9-Cyclohexyl-7-(9-cyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-2-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[3,4-b]indole
CID 118587293
3,6-bis[4-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)cyclohexyl]-2,3,4,4a,4b,5,6,7,8,8a,9,9a-dodecahydro-1H-carbazole
CID 140807135
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
N,N-dicyclohexyl-9-[4-[3-(6-cyclohexylpiperidin-3-yl)-5-[4-[3-(dicyclohexylamino)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl]cyclohexyl]cyclohexyl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-amine
CID 140888487
5,12-Bis[1-(5-cyclohexylpiperazin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl]-1,2,3,4,4a,5a,6,7,7a,7b,8,9,10,11,11a,12a,12b,12c-octadecahydroindolo[3,2-c]carbazole
CID 140888499
9,14-Bis[3-(2-cyclohexyl-1,3-diazinan-4-yl)cyclohexyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosane
CID 140888510
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
11-Cyclohexyl-5-[1-(5-cyclohexylpiperazin-2-yl)-2,3,3a,4,5,6,7,7a-octahydroindol-5-yl]-1,2,3,4,4a,5a,6,6a,6b,7,8,9,10,10a,11a,12,12a,12b-octadecahydroindolo[3,2-b]carbazole
CID 140888519

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCC(N(C2CCCCC2)C2CCC3C(C2)C2CC(N(C4CCCCC4)C4CCCCC4)CCC2N3C2CCC(C3CC(N4C5CCCCC5C5CCNCC54)CC(N4C5CCCCC5C5CCNCC54)C3)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is BRLRAGYGIOVQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H119N7/c1-5-17-50(18-6-1)73(51-19-7-2-8-20-51)55-33-35-67-63(44-55)64-45-56(74(52-21-9-3-10-22-52)53-23-11-4-12-24-53)34-36-68(64)75(67)54-31-29-48(30-32-54)49-41-57(76-65-27-15-13-25-59(65)61-37-39-71-46-69(61)76)43-58(42-49)77-66-28-16-14-26-60(66)62-38-40-72-47-70(62)77/h48-72H,1-47H2.
What are the key properties of 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?
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 has a molecular weight of 1058.77 g/mol, XLogP of 14.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140888500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).