4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-oxoethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile

C25H24ClN5O2 — CID 85302037

About 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-oxoethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-oxoethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 85302037) has the molecular formula C25H24ClN5O2 and a molecular weight of 461.95 g/mol. Its IUPAC name is 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-oxoethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-oxoethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
• PubChem CID: 85302037
• Molecular Formula: C25H24ClN5O2
• Molecular Weight: 461.95 g/mol
• Exact Mass: 461.16
• IUPAC Name: 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-oxoethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
• SMILES: N#Cc1ccc(Cn2cncc2CN(CC=O)C2CCN(Cc3cccc(Cl)c3)C2=O)cc1
• InChI: InChI=1S/C25H24ClN5O2/c26-22-3-1-2-21(12-22)16-30-9-8-24(25(30)33)29(10-11-32)17-23-14-28-18-31(23)15-20-6-4-19(13-27)5-7-20/h1-7,11-12,14,18,24H,8-10,15-17H2
• InChIKey: MESGTTCUWNVKOE-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 82.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.95
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-oxoethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-oxoethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 85302037) is 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-oxoethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-oxoethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-oxoethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN(CC=O)C2CCN(Cc3cccc(Cl)c3)C2=O)cc1.

What is the InChIKey of 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-oxoethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?

The InChIKey is MESGTTCUWNVKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2/c26-22-3-1-2-21(12-22)16-30-9-8-24(25(30)33)29(10-11-32)17-23-14-28-18-31(23)15-20-6-4-19(13-27)5-7-20/h1-7,11-12,14,18,24H,8-10,15-17H2.

What are the key properties of 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-oxoethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?

4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-oxoethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 461.95 g/mol, XLogP of 3.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-oxoethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 85302037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).