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

C32H31N5O — CID 46348574

About 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

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 (PubChem CID 46348574) has the molecular formula C32H31N5O and a molecular weight of 501.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 46348574
• Molecular Formula: C32H31N5O
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.25
• IUPAC Name: 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
• SMILES: Cc1cccc(C2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2ccc(C)c(C)c2)c1
• InChI: InChI=1S/C32H31N5O/c1-21-10-8-11-25(18-21)30-29-14-9-17-35(29)31-28(24(4)34-37(31)27-12-6-5-7-13-27)20-36(30)32(38)33-26-16-15-22(2)23(3)19-26/h5-19,30H,20H2,1-4H3,(H,33,38)
• InChIKey: PZXJHXPSKASLBV-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cccc(C2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2ccc(C)c(C)c2)c1.

What is the InChIKey of 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?

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

What are the key properties of 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?

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 has a molecular weight of 501.63 g/mol, XLogP of 7.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 46348574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).