(9S)-9-(3-ethoxyphenyl)-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

C32H31N5O2 — CID 92874825

IUPAC(9S)-9-(3-ethoxyphenyl)-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
SMILESCCOc1cccc([C@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2cccc(C)c2)c1
InChIInChI=1S/C32H31N5O2/c1-4-39-27-16-9-12-24(20-27)30-29-17-10-18-35(29)31-28(23(3)34-37(31)26-14-6-5-7-15-26)21-36(30)32(38)33-25-13-8-11-22(2)19-25/h5-20,30H,4,21H2,1-3H3,(H,33,38)/t30-/m0/s1
InChIKeyILBZQAVEFSFUGS-PMERELPUSA-N
MW517.63 g/mol
LogP6.82
Rot. Bonds5

About (9S)-9-(3-ethoxyphenyl)-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

(9S)-9-(3-ethoxyphenyl)-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 (PubChem CID 92874825) has the molecular formula C32H31N5O2 and a molecular weight of 517.63 g/mol. Its IUPAC name is (9S)-9-(3-ethoxyphenyl)-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.

Molecular Properties

Compound Name(9S)-9-(3-ethoxyphenyl)-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
PubChem CID92874825
Molecular FormulaC32H31N5O2
Molecular Weight517.63 g/mol
Exact Mass517.25
IUPAC Name(9S)-9-(3-ethoxyphenyl)-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
SMILESCCOc1cccc([C@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2cccc(C)c2)c1
InChIInChI=1S/C32H31N5O2/c1-4-39-27-16-9-12-24(20-27)30-29-17-10-18-35(29)31-28(23(3)34-37(31)26-14-6-5-7-15-26)21-36(30)32(38)33-25-13-8-11-22(2)19-25/h5-20,30H,4,21H2,1-3H3,(H,33,38)/t30-/m0/s1
InChIKeyILBZQAVEFSFUGS-PMERELPUSA-N
XLogP6.82
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.63
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (9S)-9-(3-ethoxyphenyl)-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 with MolForge

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Related Compounds

N-(3,5-dimethylphenyl)-9-(3-ethoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348710
(9S)-N-(3,5-dimethylphenyl)-9-(3-ethoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874819
9-(3-ethoxyphenyl)-N-(3-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 50798472
9-(3-fluorophenyl)-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 50797818
(9R)-9-(3-chlorophenyl)-N-(4-ethoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98225128
(9S)-N-(3-chlorophenyl)-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 92874621
(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
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
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)-9-(3-chlorophenyl)-N-(3-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 92874564
(9R)-5-ethyl-N,9-bis(3-methoxyphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98330933
9-(4-chlorophenyl)-N-(4-ethoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348008

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3-ethoxyphenyl)-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?
The IUPAC name of (9S)-9-(3-ethoxyphenyl)-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 92874825) is (9S)-9-(3-ethoxyphenyl)-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.
What is the SMILES notation for (9S)-9-(3-ethoxyphenyl)-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?
The canonical SMILES for (9S)-9-(3-ethoxyphenyl)-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 is CCOc1cccc([C@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2cccc(C)c2)c1.
What is the InChIKey of (9S)-9-(3-ethoxyphenyl)-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?
The InChIKey is ILBZQAVEFSFUGS-PMERELPUSA-N. The full InChI is InChI=1S/C32H31N5O2/c1-4-39-27-16-9-12-24(20-27)30-29-17-10-18-35(29)31-28(23(3)34-37(31)26-14-6-5-7-15-26)21-36(30)32(38)33-25-13-8-11-22(2)19-25/h5-20,30H,4,21H2,1-3H3,(H,33,38)/t30-/m0/s1.
What are the key properties of (9S)-9-(3-ethoxyphenyl)-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?
(9S)-9-(3-ethoxyphenyl)-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 has a molecular weight of 517.63 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(3-ethoxyphenyl)-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 is sourced from PubChem (CID 92874825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).