N-[[4-[(2-aminophenyl)carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]methyl]-3-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide

C33H32N4O3 — CID 123238390

About N-[[4-[(2-aminophenyl)carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]methyl]-3-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide

N-[[4-[(2-aminophenyl)carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]methyl]-3-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide (PubChem CID 123238390) has the molecular formula C33H32N4O3 and a molecular weight of 532.64 g/mol. Its IUPAC name is N-[[4-[(2-aminophenyl)carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]methyl]-3-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(2-aminophenyl)carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]methyl]-3-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
• PubChem CID: 123238390
• Molecular Formula: C33H32N4O3
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.25
• IUPAC Name: N-[[4-[(2-aminophenyl)carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]methyl]-3-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide
• SMILES: COc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)NCC2=CCC(C)(C(=O)Nc3ccccc3N)C=C2)cc1
• InChI: InChI=1S/C33H32N4O3/c1-33(32(39)37-28-11-7-6-10-27(28)34)18-16-22(17-19-33)21-35-31(38)30-26(23-12-14-25(40-2)15-13-23)20-29(36-30)24-8-4-3-5-9-24/h3-18,20,36H,19,21,34H2,1-2H3,(H,35,38)(H,37,39)
• InChIKey: VTPGBUOTQLSUMF-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 109.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-aminophenyl)carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]methyl]-3-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[[4-[(2-aminophenyl)carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]methyl]-3-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide (CID 123238390) is N-[[4-[(2-aminophenyl)carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]methyl]-3-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[[4-[(2-aminophenyl)carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]methyl]-3-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[[4-[(2-aminophenyl)carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]methyl]-3-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide is COc1ccc(-c2cc(-c3ccccc3)[nH]c2C(=O)NCC2=CCC(C)(C(=O)Nc3ccccc3N)C=C2)cc1.

What is the InChIKey of N-[[4-[(2-aminophenyl)carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]methyl]-3-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide?

The InChIKey is VTPGBUOTQLSUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O3/c1-33(32(39)37-28-11-7-6-10-27(28)34)18-16-22(17-19-33)21-35-31(38)30-26(23-12-14-25(40-2)15-13-23)20-29(36-30)24-8-4-3-5-9-24/h3-18,20,36H,19,21,34H2,1-2H3,(H,35,38)(H,37,39).

What are the key properties of N-[[4-[(2-aminophenyl)carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]methyl]-3-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide?

N-[[4-[(2-aminophenyl)carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]methyl]-3-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide has a molecular weight of 532.64 g/mol, XLogP of 6.20, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2-aminophenyl)carbamoyl]-4-methylcyclohexa-1,5-dien-1-yl]methyl]-3-(4-methoxyphenyl)-5-phenyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 123238390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).