(9R)-N-(2,4-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

C34H35N5O — CID 92874204

About (9R)-N-(2,4-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

(9R)-N-(2,4-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 (PubChem CID 92874204) has the molecular formula C34H35N5O and a molecular weight of 529.69 g/mol. Its IUPAC name is (9R)-N-(2,4-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.

Molecular Properties

• Compound Name: (9R)-N-(2,4-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
• PubChem CID: 92874204
• Molecular Formula: C34H35N5O
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.28
• IUPAC Name: (9R)-N-(2,4-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
• SMILES: Cc1ccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3[C@H]2c2ccc(C(C)C)cc2)c(C)c1
• InChI: InChI=1S/C34H35N5O/c1-22(2)26-14-16-27(17-15-26)32-31-12-9-19-37(31)33-29(25(5)36-39(33)28-10-7-6-8-11-28)21-38(32)34(40)35-30-18-13-23(3)20-24(30)4/h6-20,22,32H,21H2,1-5H3,(H,35,40)/t32-/m1/s1
• InChIKey: QQJHXPLNLHOLGZ-JGCGQSQUSA-N
• XLogP: 7.85
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (9R)-N-(2,4-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?

The IUPAC name of (9R)-N-(2,4-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 92874204) is (9R)-N-(2,4-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.

What is the SMILES notation for (9R)-N-(2,4-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?

The canonical SMILES for (9R)-N-(2,4-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 is Cc1ccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3[C@H]2c2ccc(C(C)C)cc2)c(C)c1.

What is the InChIKey of (9R)-N-(2,4-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?

The InChIKey is QQJHXPLNLHOLGZ-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H35N5O/c1-22(2)26-14-16-27(17-15-26)32-31-12-9-19-37(31)33-29(25(5)36-39(33)28-10-7-6-8-11-28)21-38(32)34(40)35-30-18-13-23(3)20-24(30)4/h6-20,22,32H,21H2,1-5H3,(H,35,40)/t32-/m1/s1.

What are the key properties of (9R)-N-(2,4-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?

(9R)-N-(2,4-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 has a molecular weight of 529.69 g/mol, XLogP of 7.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-N-(2,4-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 is sourced from PubChem (CID 92874204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).