N-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1H-pyrrole-2-carboxamide

C31H38N6O3 — CID 90656078

About N-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1H-pyrrole-2-carboxamide

N-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 90656078) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is N-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 90656078
• Molecular Formula: C31H38N6O3
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.30
• IUPAC Name: N-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1H-pyrrole-2-carboxamide
• SMILES: Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2N(C)C(=O)c2ccc[nH]2)CC1
• InChI: InChI=1S/C31H38N6O3/c1-23-8-3-4-10-26(23)35-18-20-36(21-19-35)27-13-12-24(22-28(27)34(2)31(40)25-9-5-14-32-25)30(39)33-15-7-17-37-16-6-11-29(37)38/h3-5,8-10,12-14,22,32H,6-7,11,15-21H2,1-2H3,(H,33,39)
• InChIKey: MHZKHVDOCLHZGE-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 91.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of N-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1H-pyrrole-2-carboxamide (CID 90656078) is N-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1H-pyrrole-2-carboxamide is Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2N(C)C(=O)c2ccc[nH]2)CC1.

What is the InChIKey of N-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1H-pyrrole-2-carboxamide?

The InChIKey is MHZKHVDOCLHZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-23-8-3-4-10-26(23)35-18-20-36(21-19-35)27-13-12-24(22-28(27)34(2)31(40)25-9-5-14-32-25)30(39)33-15-7-17-37-16-6-11-29(37)38/h3-5,8-10,12-14,22,32H,6-7,11,15-21H2,1-2H3,(H,33,39).

What are the key properties of N-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1H-pyrrole-2-carboxamide?

N-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 542.68 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 90656078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).