(9S)-5-methyl-N,9-bis(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

C31H29N5O — CID 92874243

IUPAC(9S)-5-methyl-N,9-bis(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCc1ccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3[C@@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C31H29N5O/c1-21-11-15-24(16-12-21)29-28-10-7-19-34(28)30-27(23(3)33-36(30)26-8-5-4-6-9-26)20-35(29)31(37)32-25-17-13-22(2)14-18-25/h4-19,29H,20H2,1-3H3,(H,32,37)/t29-/m0/s1
InChIKeyQNHXPNQTZRRWNV-LJAQVGFWSA-N
MW487.61 g/mol
LogP6.73
Rot. Bonds3

About (9S)-5-methyl-N,9-bis(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

(9S)-5-methyl-N,9-bis(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 92874243) has the molecular formula C31H29N5O and a molecular weight of 487.61 g/mol. Its IUPAC name is (9S)-5-methyl-N,9-bis(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-methyl-N,9-bis(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
PubChem CID92874243
Molecular FormulaC31H29N5O
Molecular Weight487.61 g/mol
Exact Mass487.24
IUPAC Name(9S)-5-methyl-N,9-bis(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCc1ccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3[C@@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C31H29N5O/c1-21-11-15-24(16-12-21)29-28-10-7-19-34(28)30-27(23(3)33-36(30)26-8-5-4-6-9-26)20-35(29)31(37)32-25-17-13-22(2)14-18-25/h4-19,29H,20H2,1-3H3,(H,32,37)/t29-/m0/s1
InChIKeyQNHXPNQTZRRWNV-LJAQVGFWSA-N
XLogP6.73
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9S)-5-methyl-N,9-bis(4-methylphenyl)-3-phenyl-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

(9S)-5-methyl-N-(4-methylphenyl)-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 92874193
N-(4-methoxyphenyl)-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348288
(9S)-N,9-bis(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 92892385
(9R)-N-(1,3-benzodioxol-5-yl)-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92892368
(9R)-9-(4-methoxyphenyl)-5-methyl-N,3-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92892384
(9S)-N-benzyl-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874267
ethyl 3-[[(9S)-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]benzoate
CID 98330622
(9R)-5-ethyl-9-(4-fluorophenyl)-N-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92873924
(9S)-9-(4-chlorophenyl)-5-methyl-N-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92873887
ethyl 2-[4-[(5-methyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl)amino]phenyl]acetate
CID 46348180
N-(3,4-dimethylphenyl)-5-methyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348574
(9R)-N-(3,4-dimethylphenyl)-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 92874188

Frequently Asked Questions

What is the IUPAC name of (9S)-5-methyl-N,9-bis(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The IUPAC name of (9S)-5-methyl-N,9-bis(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 92874243) is (9S)-5-methyl-N,9-bis(4-methylphenyl)-3-phenyl-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)-5-methyl-N,9-bis(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The canonical SMILES for (9S)-5-methyl-N,9-bis(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is Cc1ccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3[C@@H]2c2ccc(C)cc2)cc1.
What is the InChIKey of (9S)-5-methyl-N,9-bis(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The InChIKey is QNHXPNQTZRRWNV-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H29N5O/c1-21-11-15-24(16-12-21)29-28-10-7-19-34(28)30-27(23(3)33-36(30)26-8-5-4-6-9-26)20-35(29)31(37)32-25-17-13-22(2)14-18-25/h4-19,29H,20H2,1-3H3,(H,32,37)/t29-/m0/s1.
What are the key properties of (9S)-5-methyl-N,9-bis(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
(9S)-5-methyl-N,9-bis(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 487.61 g/mol, XLogP of 6.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-methyl-N,9-bis(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 92874243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).