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

C70H119N7 — CID 140888676

IUPAC9-[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
SMILESC1CCC(N(C2CCCCC2)C2CCC3C(C2)C2CC(N(C4CCCCC4)C4CCCCC4)CCC2N3C2CCC(C3CC(N4C5CCCCC5C5CNCCC54)CC(N4C5CCCCC5C5CNCCC54)C3)CC2)CC1
InChIInChI=1S/C70H119N7/c1-5-17-50(18-6-1)73(51-19-7-2-8-20-51)55-33-35-67-61(44-55)62-45-56(74(52-21-9-3-10-22-52)53-23-11-4-12-24-53)34-36-68(62)75(67)54-31-29-48(30-32-54)49-41-57(76-65-27-15-13-25-59(65)63-46-71-39-37-69(63)76)43-58(42-49)77-66-28-16-14-26-60(66)64-47-72-40-38-70(64)77/h48-72H,1-47H2
InChIKeyAOTYBQKVFVKZHA-UHFFFAOYSA-N
MW1058.77 g/mol
LogP14.11
Rot. Bonds10

About 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

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 (PubChem CID 140888676) 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,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.

Molecular Properties

Compound Name9-[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
PubChem CID140888676
Molecular FormulaC70H119N7
Molecular Weight1058.77 g/mol
Exact Mass1057.95
IUPAC Name9-[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
SMILESC1CCC(N(C2CCCCC2)C2CCC3C(C2)C2CC(N(C4CCCCC4)C4CCCCC4)CCC2N3C2CCC(C3CC(N4C5CCCCC5C5CNCCC54)CC(N4C5CCCCC5C5CNCCC54)C3)CC2)CC1
InChIInChI=1S/C70H119N7/c1-5-17-50(18-6-1)73(51-19-7-2-8-20-51)55-33-35-67-61(44-55)62-45-56(74(52-21-9-3-10-22-52)53-23-11-4-12-24-53)34-36-68(62)75(67)54-31-29-48(30-32-54)49-41-57(76-65-27-15-13-25-59(65)63-46-71-39-37-69(63)76)43-58(42-49)77-66-28-16-14-26-60(66)64-47-72-40-38-70(64)77/h48-72H,1-47H2
InChIKeyAOTYBQKVFVKZHA-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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCC(N(C2CCCCC2)C2CCC3C(C2)C2CC(N(C4CCCCC4)C4CCCCC4)CCC2N3C2CCC(C3CC(N4C5CCCCC5C5CNCCC54)CC(N4C5CCCCC5C5CNCCC54)C3)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is AOTYBQKVFVKZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H119N7/c1-5-17-50(18-6-1)73(51-19-7-2-8-20-51)55-33-35-67-61(44-55)62-45-56(74(52-21-9-3-10-22-52)53-23-11-4-12-24-53)34-36-68(62)75(67)54-31-29-48(30-32-54)49-41-57(76-65-27-15-13-25-59(65)63-46-71-39-37-69(63)76)43-58(42-49)77-66-28-16-14-26-60(66)64-47-72-40-38-70(64)77/h48-72H,1-47H2.
What are the key properties of 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?
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 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,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 is sourced from PubChem (CID 140888676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).