1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[3-(4-phenylpiperazin-1-yl)propylamino]methyl]pyrrole-3-carboxylic acid

C29H38N4O3 — CID 20957897

About 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[3-(4-phenylpiperazin-1-yl)propylamino]methyl]pyrrole-3-carboxylic acid

1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[3-(4-phenylpiperazin-1-yl)propylamino]methyl]pyrrole-3-carboxylic acid (PubChem CID 20957897) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[3-(4-phenylpiperazin-1-yl)propylamino]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[3-(4-phenylpiperazin-1-yl)propylamino]methyl]pyrrole-3-carboxylic acid
• PubChem CID: 20957897
• Molecular Formula: C29H38N4O3
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.29
• IUPAC Name: 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[3-(4-phenylpiperazin-1-yl)propylamino]methyl]pyrrole-3-carboxylic acid
• SMILES: COc1ccc(Cn2c(C)c(CNCCCN3CCN(c4ccccc4)CC3)c(C(=O)O)c2C)cc1
• InChI: InChI=1S/C29H38N4O3/c1-22-27(28(29(34)35)23(2)33(22)21-24-10-12-26(36-3)13-11-24)20-30-14-7-15-31-16-18-32(19-17-31)25-8-5-4-6-9-25/h4-6,8-13,30H,7,14-21H2,1-3H3,(H,34,35)
• InChIKey: DUVWLLZASPLMMQ-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 69.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[3-(4-phenylpiperazin-1-yl)propylamino]methyl]pyrrole-3-carboxylic acid?

The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[3-(4-phenylpiperazin-1-yl)propylamino]methyl]pyrrole-3-carboxylic acid (CID 20957897) is 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[3-(4-phenylpiperazin-1-yl)propylamino]methyl]pyrrole-3-carboxylic acid.

What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[3-(4-phenylpiperazin-1-yl)propylamino]methyl]pyrrole-3-carboxylic acid?

The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[3-(4-phenylpiperazin-1-yl)propylamino]methyl]pyrrole-3-carboxylic acid is COc1ccc(Cn2c(C)c(CNCCCN3CCN(c4ccccc4)CC3)c(C(=O)O)c2C)cc1.

What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[3-(4-phenylpiperazin-1-yl)propylamino]methyl]pyrrole-3-carboxylic acid?

The InChIKey is DUVWLLZASPLMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-22-27(28(29(34)35)23(2)33(22)21-24-10-12-26(36-3)13-11-24)20-30-14-7-15-31-16-18-32(19-17-31)25-8-5-4-6-9-25/h4-6,8-13,30H,7,14-21H2,1-3H3,(H,34,35).

What are the key properties of 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[3-(4-phenylpiperazin-1-yl)propylamino]methyl]pyrrole-3-carboxylic acid?

1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[3-(4-phenylpiperazin-1-yl)propylamino]methyl]pyrrole-3-carboxylic acid has a molecular weight of 490.65 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[3-(4-phenylpiperazin-1-yl)propylamino]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20957897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).