N-cyclohexyl-4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide

C31H38N4O4 — CID 4256960

About N-cyclohexyl-4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide

N-cyclohexyl-4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide (PubChem CID 4256960) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is N-cyclohexyl-4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
• PubChem CID: 4256960
• Molecular Formula: C31H38N4O4
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.29
• IUPAC Name: N-cyclohexyl-4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
• SMILES: COc1ccc(-c2cc(C(=O)N3CCN(C(=O)NC4CCCCC4)CC3)c(C)n2-c2cccc(OC)c2)cc1
• InChI: InChI=1S/C31H38N4O4/c1-22-28(30(36)33-16-18-34(19-17-33)31(37)32-24-8-5-4-6-9-24)21-29(23-12-14-26(38-2)15-13-23)35(22)25-10-7-11-27(20-25)39-3/h7,10-15,20-21,24H,4-6,8-9,16-19H2,1-3H3,(H,32,37)
• InChIKey: GASJFJXPCCNYND-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide?

The IUPAC name of N-cyclohexyl-4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide (CID 4256960) is N-cyclohexyl-4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide.

What is the SMILES notation for N-cyclohexyl-4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide?

The canonical SMILES for N-cyclohexyl-4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide is COc1ccc(-c2cc(C(=O)N3CCN(C(=O)NC4CCCCC4)CC3)c(C)n2-c2cccc(OC)c2)cc1.

What is the InChIKey of N-cyclohexyl-4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide?

The InChIKey is GASJFJXPCCNYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-22-28(30(36)33-16-18-34(19-17-33)31(37)32-24-8-5-4-6-9-24)21-29(23-12-14-26(38-2)15-13-23)35(22)25-10-7-11-27(20-25)39-3/h7,10-15,20-21,24H,4-6,8-9,16-19H2,1-3H3,(H,32,37).

What are the key properties of N-cyclohexyl-4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide?

N-cyclohexyl-4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide has a molecular weight of 530.67 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-4-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 4256960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).