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

C31H40N6O4 — CID 25124735

IUPACN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3-methylimidazole-4-carboxamide
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNC(=O)c2cncn2C)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C31H40N6O4/c1-5-35-14-16-36(17-15-35)26-9-6-8-23-24(26)20-37(31(23)39)25(22-11-12-28(40-3)29(18-22)41-4)10-7-13-33-30(38)27-19-32-21-34(27)2/h6,8-9,11-12,18-19,21,25H,5,7,10,13-17,20H2,1-4H3,(H,33,38)/t25-/m1/s1
InChIKeyPWTQQCXTHCKWDX-RUZDIDTESA-N
MW560.70 g/mol
LogP3.49
Rot. Bonds11

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

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3-methylimidazole-4-carboxamide (PubChem CID 25124735) 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]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3-methylimidazole-4-carboxamide
PubChem CID25124735
Molecular FormulaC31H40N6O4
Molecular Weight560.70 g/mol
Exact Mass560.31
IUPAC NameN-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3-methylimidazole-4-carboxamide
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNC(=O)c2cncn2C)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C31H40N6O4/c1-5-35-14-16-36(17-15-35)26-9-6-8-23-24(26)20-37(31(23)39)25(22-11-12-28(40-3)29(18-22)41-4)10-7-13-33-30(38)27-19-32-21-34(27)2/h6,8-9,11-12,18-19,21,25H,5,7,10,13-17,20H2,1-4H3,(H,33,38)/t25-/m1/s1
InChIKeyPWTQQCXTHCKWDX-RUZDIDTESA-N
XLogP3.49
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3-methylimidazole-4-carboxamide (CID 25124735) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3-methylimidazole-4-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]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3-methylimidazole-4-carboxamide is CCN1CCN(c2cccc3c2CN([C@H](CCCNC(=O)c2cncn2C)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]-3-methylimidazole-4-carboxamide?
The InChIKey is PWTQQCXTHCKWDX-RUZDIDTESA-N. The full InChI is InChI=1S/C31H40N6O4/c1-5-35-14-16-36(17-15-35)26-9-6-8-23-24(26)20-37(31(23)39)25(22-11-12-28(40-3)29(18-22)41-4)10-7-13-33-30(38)27-19-32-21-34(27)2/h6,8-9,11-12,18-19,21,25H,5,7,10,13-17,20H2,1-4H3,(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]-3-methylimidazole-4-carboxamide?
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3-methylimidazole-4-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]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 25124735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).