9-[4-[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-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

C55H94N4O — CID 140888668

IUPAC9-[4-[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-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(C3CCC(C4NC5CCCCC5O4)CC3)CC2)CC1
InChIInChI=1S/C55H94N4O/c1-5-15-42(16-6-1)57(43-17-7-2-8-18-43)47-33-35-52-49(37-47)50-38-48(58(44-19-9-3-10-20-44)45-21-11-4-12-22-45)34-36-53(50)59(52)46-31-29-40(30-32-46)39-25-27-41(28-26-39)55-56-51-23-13-14-24-54(51)60-55/h39-56H,1-38H2
InChIKeySGUROSNBZFHSEN-UHFFFAOYSA-N
MW827.38 g/mol
LogP12.93
Rot. Bonds9

About 9-[4-[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-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-[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-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 140888668) has the molecular formula C55H94N4O and a molecular weight of 827.38 g/mol. Its IUPAC name is 9-[4-[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-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-[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-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 CID140888668
Molecular FormulaC55H94N4O
Molecular Weight827.38 g/mol
Exact Mass826.74
IUPAC Name9-[4-[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-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(C3CCC(C4NC5CCCCC5O4)CC3)CC2)CC1
InChIInChI=1S/C55H94N4O/c1-5-15-42(16-6-1)57(43-17-7-2-8-18-43)47-33-35-52-49(37-47)50-38-48(58(44-19-9-3-10-20-44)45-21-11-4-12-22-45)34-36-53(50)59(52)46-31-29-40(30-32-46)39-25-27-41(28-26-39)55-56-51-23-13-14-24-54(51)60-55/h39-56H,1-38H2
InChIKeySGUROSNBZFHSEN-UHFFFAOYSA-N
XLogP12.93
TPSA30.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.38
LogP ≤ 512.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-[4-[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-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

2-(1,3,3a,4,5,6,7,7a-octahydrobenzotriazol-2-yl)-5-[bis[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-yl)cyclohexyl]amino]cyclohexan-1-ol
CID 169290582
3-N,3-N,6-N,6-N-tetracyclohexyl-9-[4-[4-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole-3,6-diamine
CID 140888973
N,N-dicyclohexyl-4-[9-[4-[4-(2,6-dicyclohexyl-1,3-diazinan-4-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexan-1-amine
CID 140888731
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
9-[4-[3,4-bis(trifluoromethyl)cyclohexyl]cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-amine
CID 140888621
3-N,3-N,6-N,6-N-tetracyclohexyl-9-(2-cyclohexyl-1,3-diazinan-5-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole-3,6-diamine
CID 140888740
N,N-dicyclohexyl-4-[9-[4-[4-(3-cyclohexyl-1,2,4-thiadiazolidin-5-yl)cyclohexyl]cyclohexyl]-6-[4-(dicyclohexylamino)cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexan-1-amine
CID 140888623
9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-4-yl)cyclohexyl]-N,N-dicyclohexyl-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydropyrido[2,3-b]indol-6-amine
CID 140888802
N,N-dicyclohexyl-9-[4-[4-(8-thia-6-azatricyclo[7.4.0.02,7]tridecan-3-yl)cyclohexyl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-amine
CID 140888793
1-[3,5-bis[4-[8-(dicyclohexylamino)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]cyclohexyl]cyclohexyl]-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 140888723
5,11-bis[4-[8-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydropyrido[4,3-b]indol-5-yl]cyclohexyl]-4,12-dioxa-2,6,10-triazatricyclo[7.3.0.03,7]dodecane
CID 140888733
9-(3-cyclohexylcyclohexyl)-3-[9-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole;9-(4-cyclohexylcyclohexyl)-3-[9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 161252152

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-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-[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-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 140888668) is 9-[4-[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-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-[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-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-[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-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(C3CCC(C4NC5CCCCC5O4)CC3)CC2)CC1.
What is the InChIKey of 9-[4-[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-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 SGUROSNBZFHSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H94N4O/c1-5-15-42(16-6-1)57(43-17-7-2-8-18-43)47-33-35-52-49(37-47)50-38-48(58(44-19-9-3-10-20-44)45-21-11-4-12-22-45)34-36-53(50)59(52)46-31-29-40(30-32-46)39-25-27-41(28-26-39)55-56-51-23-13-14-24-54(51)60-55/h39-56H,1-38H2.
What are the key properties of 9-[4-[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-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-[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-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 827.38 g/mol, XLogP of 12.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(2,3,3a,4,5,6,7,7a-octahydro-1,3-benzoxazol-2-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 140888668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).