N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-2-carboxamide

C31H40N6O4 — CID 25124732

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-2-carboxamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-2-carboxamide (PubChem CID 25124732) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-2-carboxamide
• PubChem CID: 25124732
• Molecular Formula: C31H40N6O4
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.31
• IUPAC Name: N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-2-carboxamide
• SMILES: CCN1CCN(c2cccc3c2CN([C@H](CCCNC(=O)c2nccn2C)c2ccc(OC)c(OC)c2)C3=O)CC1
• InChI: InChI=1S/C31H40N6O4/c1-5-35-16-18-36(19-17-35)26-9-6-8-23-24(26)21-37(31(23)39)25(22-11-12-27(40-3)28(20-22)41-4)10-7-13-33-30(38)29-32-14-15-34(29)2/h6,8-9,11-12,14-15,20,25H,5,7,10,13,16-19,21H2,1-4H3,(H,33,38)/t25-/m1/s1
• InChIKey: AXNGQWAQRQRJAN-RUZDIDTESA-N
• XLogP: 3.49
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-2-carboxamide (CID 25124732) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-2-carboxamide is CCN1CCN(c2cccc3c2CN([C@H](CCCNC(=O)c2nccn2C)c2ccc(OC)c(OC)c2)C3=O)CC1.

What is the InChIKey of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-2-carboxamide?

The InChIKey is AXNGQWAQRQRJAN-RUZDIDTESA-N. The full InChI is InChI=1S/C31H40N6O4/c1-5-35-16-18-36(19-17-35)26-9-6-8-23-24(26)21-37(31(23)39)25(22-11-12-27(40-3)28(20-22)41-4)10-7-13-33-30(38)29-32-14-15-34(29)2/h6,8-9,11-12,14-15,20,25H,5,7,10,13,16-19,21H2,1-4H3,(H,33,38)/t25-/m1/s1.

What are the key properties of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-2-carboxamide?

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-2-carboxamide has a molecular weight of 560.70 g/mol, XLogP of 3.49, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 25124732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).