(9S)-N-cyclohexyl-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

C30H33N5O — CID 92874173

IUPAC(9S)-N-cyclohexyl-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCCc1nn(-c2ccccc2)c2c1CN(C(=O)NC1CCCCC1)[C@@H](c1ccccc1)c1cccn1-2
InChIInChI=1S/C30H33N5O/c1-2-26-25-21-34(30(36)31-23-15-8-4-9-16-23)28(22-13-6-3-7-14-22)27-19-12-20-33(27)29(25)35(32-26)24-17-10-5-11-18-24/h3,5-7,10-14,17-20,23,28H,2,4,8-9,15-16,21H2,1H3,(H,31,36)/t28-/m0/s1
InChIKeySSVMXYCMDHBMGL-NDEPHWFRSA-N
MW479.63 g/mol
LogP6.17
Rot. Bonds4

About (9S)-N-cyclohexyl-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

(9S)-N-cyclohexyl-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 92874173) has the molecular formula C30H33N5O and a molecular weight of 479.63 g/mol. Its IUPAC name is (9S)-N-cyclohexyl-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

Compound Name(9S)-N-cyclohexyl-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
PubChem CID92874173
Molecular FormulaC30H33N5O
Molecular Weight479.63 g/mol
Exact Mass479.27
IUPAC Name(9S)-N-cyclohexyl-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCCc1nn(-c2ccccc2)c2c1CN(C(=O)NC1CCCCC1)[C@@H](c1ccccc1)c1cccn1-2
InChIInChI=1S/C30H33N5O/c1-2-26-25-21-34(30(36)31-23-15-8-4-9-16-23)28(22-13-6-3-7-14-22)27-19-12-20-33(27)29(25)35(32-26)24-17-10-5-11-18-24/h3,5-7,10-14,17-20,23,28H,2,4,8-9,15-16,21H2,1H3,(H,31,36)/t28-/m0/s1
InChIKeySSVMXYCMDHBMGL-NDEPHWFRSA-N
XLogP6.17
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9S)-N-cyclohexyl-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide with MolForge

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Related Compounds

(9R)-5-ethyl-3,9-diphenyl-N-propyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92892352
N-cyclohexyl-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348101
(9S)-N-cyclohexyl-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874223
ethyl 2-[[(9S)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate
CID 92874159
(9S)-5-ethyl-N-[(4-methylphenyl)methyl]-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874161
(9S)-N-(3,5-dimethylphenyl)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874121
(9S)-9-(4-chlorophenyl)-N-cyclopentyl-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92892191
(9S)-5-ethyl-9-(4-methylphenyl)-3-phenyl-N-propyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92892371
(9R)-N-cyclopentyl-9-(4-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92892402
N-(2,5-dimethylphenyl)-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348198
5-ethyl-9-(3-fluorophenyl)-3-phenyl-N-propan-2-yl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 50797829
(9S)-5-ethyl-9-(3-methoxyphenyl)-N-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92867298

Frequently Asked Questions

What is the IUPAC name of (9S)-N-cyclohexyl-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The IUPAC name of (9S)-N-cyclohexyl-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 92874173) is (9S)-N-cyclohexyl-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.
What is the SMILES notation for (9S)-N-cyclohexyl-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The canonical SMILES for (9S)-N-cyclohexyl-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is CCc1nn(-c2ccccc2)c2c1CN(C(=O)NC1CCCCC1)[C@@H](c1ccccc1)c1cccn1-2.
What is the InChIKey of (9S)-N-cyclohexyl-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The InChIKey is SSVMXYCMDHBMGL-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H33N5O/c1-2-26-25-21-34(30(36)31-23-15-8-4-9-16-23)28(22-13-6-3-7-14-22)27-19-12-20-33(27)29(25)35(32-26)24-17-10-5-11-18-24/h3,5-7,10-14,17-20,23,28H,2,4,8-9,15-16,21H2,1H3,(H,31,36)/t28-/m0/s1.
What are the key properties of (9S)-N-cyclohexyl-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
(9S)-N-cyclohexyl-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 479.63 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-N-cyclohexyl-5-ethyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 92874173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).