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

C32H31N5O — CID 92874307

About (9S)-5-ethyl-N-(3-methylphenyl)-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)-5-ethyl-N-(3-methylphenyl)-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 92874307) has the molecular formula C32H31N5O and a molecular weight of 501.63 g/mol. Its IUPAC name is (9S)-5-ethyl-N-(3-methylphenyl)-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)-5-ethyl-N-(3-methylphenyl)-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: 92874307
• Molecular Formula: C32H31N5O
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.25
• IUPAC Name: (9S)-5-ethyl-N-(3-methylphenyl)-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: CCc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1cccc(C)c1)[C@@H](c1ccc(C)cc1)c1cccn1-2
• InChI: InChI=1S/C32H31N5O/c1-4-28-27-21-36(32(38)33-25-11-8-10-23(3)20-25)30(24-17-15-22(2)16-18-24)29-14-9-19-35(29)31(27)37(34-28)26-12-6-5-7-13-26/h5-20,30H,4,21H2,1-3H3,(H,33,38)/t30-/m0/s1
• InChIKey: LWAUOWQXMYAHRZ-PMERELPUSA-N
• XLogP: 6.98
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (9S)-5-ethyl-N-(3-methylphenyl)-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)-5-ethyl-N-(3-methylphenyl)-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 92874307) is (9S)-5-ethyl-N-(3-methylphenyl)-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)-5-ethyl-N-(3-methylphenyl)-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)-5-ethyl-N-(3-methylphenyl)-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 CCc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1cccc(C)c1)[C@@H](c1ccc(C)cc1)c1cccn1-2.

What is the InChIKey of (9S)-5-ethyl-N-(3-methylphenyl)-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 LWAUOWQXMYAHRZ-PMERELPUSA-N. The full InChI is InChI=1S/C32H31N5O/c1-4-28-27-21-36(32(38)33-25-11-8-10-23(3)20-25)30(24-17-15-22(2)16-18-24)29-14-9-19-35(29)31(27)37(34-28)26-12-6-5-7-13-26/h5-20,30H,4,21H2,1-3H3,(H,33,38)/t30-/m0/s1.

What are the key properties of (9S)-5-ethyl-N-(3-methylphenyl)-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)-5-ethyl-N-(3-methylphenyl)-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 501.63 g/mol, XLogP of 6.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-ethyl-N-(3-methylphenyl)-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 92874307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).