(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

C31H29N5O — CID 92874267

IUPAC(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
SMILESCc1ccc([C@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C31H29N5O/c1-22-15-17-25(18-16-22)29-28-14-9-19-34(28)30-27(23(2)33-36(30)26-12-7-4-8-13-26)21-35(29)31(37)32-20-24-10-5-3-6-11-24/h3-19,29H,20-21H2,1-2H3,(H,32,37)/t29-/m0/s1
InChIKeyUGAJFNBTXDPJGK-LJAQVGFWSA-N
MW487.61 g/mol
LogP6.09
Rot. Bonds4

About (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

(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 (PubChem CID 92874267) has the molecular formula C31H29N5O and a molecular weight of 487.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92874267
Molecular FormulaC31H29N5O
Molecular Weight487.61 g/mol
Exact Mass487.24
IUPAC Name(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
SMILESCc1ccc([C@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C31H29N5O/c1-22-15-17-25(18-16-22)29-28-14-9-19-34(28)30-27(23(2)33-36(30)26-12-7-4-8-13-26)21-35(29)31(37)32-20-24-10-5-3-6-11-24/h3-19,29H,20-21H2,1-2H3,(H,32,37)/t29-/m0/s1
InChIKeyUGAJFNBTXDPJGK-LJAQVGFWSA-N
XLogP6.09
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(9S)-N-benzyl-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 92892395
N-benzyl-9-(3-chlorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348548
(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)-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
(9S)-5-methyl-9-(3-methylphenyl)-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874671
9-[4-(dimethylamino)phenyl]-5-methyl-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 50798009
(9S)-N-[(3-methoxyphenyl)methyl]-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 98330600
ethyl 2-[[9-(4-ethylphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]acetate
CID 46348438
(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
(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
(9R)-9-(4-ethylphenyl)-5-methyl-N-(3-methylbutyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874464
ethyl 3-[[(9S)-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]propanoate
CID 92892333

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc([C@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)NCc2ccccc2)cc1.
What is the InChIKey of (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?
The InChIKey is UGAJFNBTXDPJGK-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H29N5O/c1-22-15-17-25(18-16-22)29-28-14-9-19-34(28)30-27(23(2)33-36(30)26-12-7-4-8-13-26)21-35(29)31(37)32-20-24-10-5-3-6-11-24/h3-19,29H,20-21H2,1-2H3,(H,32,37)/t29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 487.61 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92874267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).