N-(2,5-dimethylphenyl)-4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide

C29H26N4O3 — CID 3793384

About N-(2,5-dimethylphenyl)-4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide

N-(2,5-dimethylphenyl)-4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide (PubChem CID 3793384) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide.

Molecular Properties

• Compound Name: N-(2,5-dimethylphenyl)-4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide
• PubChem CID: 3793384
• Molecular Formula: C29H26N4O3
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.20
• IUPAC Name: N-(2,5-dimethylphenyl)-4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide
• SMILES: Cc1ccc(C)c(NC(=O)c2ccc(N3C(=O)N4CCc5c([nH]c6ccccc56)C4(C)C3=O)cc2)c1
• InChI: InChI=1S/C29H26N4O3/c1-17-8-9-18(2)24(16-17)31-26(34)19-10-12-20(13-11-19)33-27(35)29(3)25-22(14-15-32(29)28(33)36)21-6-4-5-7-23(21)30-25/h4-13,16,30H,14-15H2,1-3H3,(H,31,34)
• InChIKey: JLUCCEHHQWMKSW-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 85.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide?

The IUPAC name of N-(2,5-dimethylphenyl)-4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide (CID 3793384) is N-(2,5-dimethylphenyl)-4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide.

What is the SMILES notation for N-(2,5-dimethylphenyl)-4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide?

The canonical SMILES for N-(2,5-dimethylphenyl)-4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide is Cc1ccc(C)c(NC(=O)c2ccc(N3C(=O)N4CCc5c([nH]c6ccccc56)C4(C)C3=O)cc2)c1.

What is the InChIKey of N-(2,5-dimethylphenyl)-4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide?

The InChIKey is JLUCCEHHQWMKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3/c1-17-8-9-18(2)24(16-17)31-26(34)19-10-12-20(13-11-19)33-27(35)29(3)25-22(14-15-32(29)28(33)36)21-6-4-5-7-23(21)30-25/h4-13,16,30H,14-15H2,1-3H3,(H,31,34).

What are the key properties of N-(2,5-dimethylphenyl)-4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide?

N-(2,5-dimethylphenyl)-4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide has a molecular weight of 478.55 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethylphenyl)-4-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide is sourced from PubChem (CID 3793384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).