[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone

C32H33N3O3 — CID 42792027

About [4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone

[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone (PubChem CID 42792027) has the molecular formula C32H33N3O3 and a molecular weight of 507.63 g/mol. Its IUPAC name is [4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

• Compound Name: [4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone
• PubChem CID: 42792027
• Molecular Formula: C32H33N3O3
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.25
• IUPAC Name: [4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone
• SMILES: COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccc(C)cc4)CC3)c(C)n2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C32H33N3O3/c1-22-5-9-26(10-6-22)31(36)33-17-19-34(20-18-33)32(37)29-21-30(25-11-15-28(38-4)16-12-25)35(24(29)3)27-13-7-23(2)8-14-27/h5-16,21H,17-20H2,1-4H3
• InChIKey: QPXNMJXBWACQCU-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 54.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone?

The IUPAC name of [4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone (CID 42792027) is [4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone.

What is the SMILES notation for [4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone?

The canonical SMILES for [4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone is COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccc(C)cc4)CC3)c(C)n2-c2ccc(C)cc2)cc1.

What is the InChIKey of [4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone?

The InChIKey is QPXNMJXBWACQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O3/c1-22-5-9-26(10-6-22)31(36)33-17-19-34(20-18-33)32(37)29-21-30(25-11-15-28(38-4)16-12-25)35(24(29)3)27-13-7-23(2)8-14-27/h5-16,21H,17-20H2,1-4H3.

What are the key properties of [4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone?

[4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 507.63 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(4-methoxyphenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 42792027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).