4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-piperazin-1-ylethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride

C29H35Cl2N7O — CID 142048984

About 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-piperazin-1-ylethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride

4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-piperazin-1-ylethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride (PubChem CID 142048984) has the molecular formula C29H35Cl2N7O and a molecular weight of 568.55 g/mol. Its IUPAC name is 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-piperazin-1-ylethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

• Compound Name: 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-piperazin-1-ylethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
• PubChem CID: 142048984
• Molecular Formula: C29H35Cl2N7O
• Molecular Weight: 568.55 g/mol
• Exact Mass: 567.23
• IUPAC Name: 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-piperazin-1-ylethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
• SMILES: Cl.N#Cc1ccc(Cn2cncc2CN(CCN2CCNCC2)[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1
• InChI: InChI=1S/C29H34ClN7O.ClH/c30-26-3-1-2-25(16-26)20-36-11-8-28(29(36)38)35(15-14-34-12-9-32-10-13-34)21-27-18-33-22-37(27)19-24-6-4-23(17-31)5-7-24;/h1-7,16,18,22,28,32H,8-15,19-21H2;1H/t28-;/m0./s1
• InChIKey: WLGFMZHHCDTELU-JCOPYZAKSA-N
• XLogP: 3.39
• TPSA: 80.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.55
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-piperazin-1-ylethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride (CID 142048984) is 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-piperazin-1-ylethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride.

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

The canonical SMILES for 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-piperazin-1-ylethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride is Cl.N#Cc1ccc(Cn2cncc2CN(CCN2CCNCC2)[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1.

What is the InChIKey of 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-piperazin-1-ylethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?

The InChIKey is WLGFMZHHCDTELU-JCOPYZAKSA-N. The full InChI is InChI=1S/C29H34ClN7O.ClH/c30-26-3-1-2-25(16-26)20-36-11-8-28(29(36)38)35(15-14-34-12-9-32-10-13-34)21-27-18-33-22-37(27)19-24-6-4-23(17-31)5-7-24;/h1-7,16,18,22,28,32H,8-15,19-21H2;1H/t28-;/m0./s1.

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

4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-piperazin-1-ylethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 568.55 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-piperazin-1-ylethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 142048984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).