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

C47H79N3S — CID 140888793

IUPACN,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
SMILESC1CCC(N(C2CCCCC2)C2CCC3C(C2)C2CCCCC2N3C2CCC(C3CCC(C4CCNC5SC6CCCCC6C54)CC3)CC2)CC1
InChIInChI=1S/C47H79N3S/c1-3-11-35(12-4-1)49(36-13-5-2-6-14-36)38-27-28-44-42(31-38)40-15-7-9-17-43(40)50(44)37-25-23-33(24-26-37)32-19-21-34(22-20-32)39-29-30-48-47-46(39)41-16-8-10-18-45(41)51-47/h32-48H,1-31H2
InChIKeyXNBYWGFBOAAHNX-UHFFFAOYSA-N
MW718.24 g/mol
LogP11.59
Rot. Bonds6

About 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

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 (PubChem CID 140888793) has the molecular formula C47H79N3S and a molecular weight of 718.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID140888793
Molecular FormulaC47H79N3S
Molecular Weight718.24 g/mol
Exact Mass717.60
IUPAC NameN,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
SMILESC1CCC(N(C2CCCCC2)C2CCC3C(C2)C2CCCCC2N3C2CCC(C3CCC(C4CCNC5SC6CCCCC6C54)CC3)CC2)CC1
InChIInChI=1S/C47H79N3S/c1-3-11-35(12-4-1)49(36-13-5-2-6-14-36)38-27-28-44-42(31-38)40-15-7-9-17-43(40)50(44)37-25-23-33(24-26-37)32-19-21-34(22-20-32)39-29-30-48-47-46(39)41-16-8-10-18-45(41)51-47/h32-48H,1-31H2
InChIKeyXNBYWGFBOAAHNX-UHFFFAOYSA-N
XLogP11.59
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.24
LogP ≤ 511.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
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
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
9-(3-cyclohexylcyclohexyl)-3-[3-[9-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]cyclohexyl]-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 155326548
3-[9-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzothiophen-4-yl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-3-yl]-9-(3-cyclohexylcyclohexyl)-1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazole
CID 155326895

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCC(N(C2CCCCC2)C2CCC3C(C2)C2CCCCC2N3C2CCC(C3CCC(C4CCNC5SC6CCCCC6C54)CC3)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is XNBYWGFBOAAHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H79N3S/c1-3-11-35(12-4-1)49(36-13-5-2-6-14-36)38-27-28-44-42(31-38)40-15-7-9-17-43(40)50(44)37-25-23-33(24-26-37)32-19-21-34(22-20-32)39-29-30-48-47-46(39)41-16-8-10-18-45(41)51-47/h32-48H,1-31H2.
What are the key properties of 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?
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 has a molecular weight of 718.24 g/mol, XLogP of 11.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140888793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).