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

C23H22ClN5O — CID 56660136

IUPAC4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CNC2CCN(Cc3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C23H22ClN5O/c24-20-3-1-2-19(10-20)15-28-9-8-22(23(28)30)27-13-21-12-26-16-29(21)14-18-6-4-17(11-25)5-7-18/h1-7,10,12,16,22,27H,8-9,13-15H2
InChIKeyVYLMFRUDZGQCNT-UHFFFAOYSA-N
MW419.92 g/mol
LogP3.35
Rot. Bonds7

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

4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 56660136) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID56660136
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CNC2CCN(Cc3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C23H22ClN5O/c24-20-3-1-2-19(10-20)15-28-9-8-22(23(28)30)27-13-21-12-26-16-29(21)14-18-6-4-17(11-25)5-7-18/h1-7,10,12,16,22,27H,8-9,13-15H2
InChIKeyVYLMFRUDZGQCNT-UHFFFAOYSA-N
XLogP3.35
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 56660136) is 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CNC2CCN(Cc3cccc(Cl)c3)C2=O)cc1.
What is the InChIKey of 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is VYLMFRUDZGQCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c24-20-3-1-2-19(10-20)15-28-9-8-22(23(28)30)27-13-21-12-26-16-29(21)14-18-6-4-17(11-25)5-7-18/h1-7,10,12,16,22,27H,8-9,13-15H2.
What are the key properties of 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 419.92 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 56660136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).