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

C33H33N5O — CID 92874719

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

(9S)-N-(2,4-dimethylphenyl)-5-ethyl-9-(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 92874719) has the molecular formula C33H33N5O and a molecular weight of 515.66 g/mol. Its IUPAC name is (9S)-N-(2,4-dimethylphenyl)-5-ethyl-9-(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)-N-(2,4-dimethylphenyl)-5-ethyl-9-(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: 92874719
• Molecular Formula: C33H33N5O
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.27
• IUPAC Name: (9S)-N-(2,4-dimethylphenyl)-5-ethyl-9-(3-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)Nc1ccc(C)cc1C)[C@@H](c1cccc(C)c1)c1cccn1-2
• InChI: InChI=1S/C33H33N5O/c1-5-28-27-21-37(33(39)34-29-17-16-23(3)19-24(29)4)31(25-12-9-11-22(2)20-25)30-15-10-18-36(30)32(27)38(35-28)26-13-7-6-8-14-26/h6-20,31H,5,21H2,1-4H3,(H,34,39)/t31-/m0/s1
• InChIKey: QZKBRSSROGUXOX-HKBQPEDESA-N
• XLogP: 7.29
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (9S)-N-(2,4-dimethylphenyl)-5-ethyl-9-(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)-N-(2,4-dimethylphenyl)-5-ethyl-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 92874719) is (9S)-N-(2,4-dimethylphenyl)-5-ethyl-9-(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)-N-(2,4-dimethylphenyl)-5-ethyl-9-(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)-N-(2,4-dimethylphenyl)-5-ethyl-9-(3-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)Nc1ccc(C)cc1C)[C@@H](c1cccc(C)c1)c1cccn1-2.

What is the InChIKey of (9S)-N-(2,4-dimethylphenyl)-5-ethyl-9-(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 QZKBRSSROGUXOX-HKBQPEDESA-N. The full InChI is InChI=1S/C33H33N5O/c1-5-28-27-21-37(33(39)34-29-17-16-23(3)19-24(29)4)31(25-12-9-11-22(2)20-25)30-15-10-18-36(30)32(27)38(35-28)26-13-7-6-8-14-26/h6-20,31H,5,21H2,1-4H3,(H,34,39)/t31-/m0/s1.

What are the key properties of (9S)-N-(2,4-dimethylphenyl)-5-ethyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

(9S)-N-(2,4-dimethylphenyl)-5-ethyl-9-(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 515.66 g/mol, XLogP of 7.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-(2,4-dimethylphenyl)-5-ethyl-9-(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 92874719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).