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

C23H23Cl2N5O — CID 142048839

IUPAC4-[[5-[[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C23H22ClN5O.ClH/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;1H/t22-;/m1./s1
InChIKeyCOGXRNSBIHEXIW-VZYDHVRKSA-N
MW456.38 g/mol
LogP3.77
Rot. Bonds7

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

4-[[5-[[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride (PubChem CID 142048839) has the molecular formula C23H23Cl2N5O and a molecular weight of 456.38 g/mol. Its IUPAC name is 4-[[5-[[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[5-[[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
PubChem CID142048839
Molecular FormulaC23H23Cl2N5O
Molecular Weight456.38 g/mol
Exact Mass455.13
IUPAC Name4-[[5-[[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C23H22ClN5O.ClH/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;1H/t22-;/m1./s1
InChIKeyCOGXRNSBIHEXIW-VZYDHVRKSA-N
XLogP3.77
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(methylamino)benzonitrile
CID 142048953
4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(3-phenylpropoxy)benzonitrile;hydrochloride
CID 70232622
4-[[5-[2-[[(3R)-1-benzyl-2-oxopyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 10960344
4-[[5-[[[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048968
4-[[5-[[[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]-(2-oxoethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 85302037
4-[[5-[[[1-(4-chlorobenzoyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56680199
3-[[3-[[4-(2,2-dimethylpropyl)phenyl]methyl]imidazol-4-yl]methylamino]-1-[(3-methylphenyl)methyl]pyrrolidin-2-one
CID 91019761
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
4-[[5-[2-[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 11004204
3-[[(3S)-2-oxo-3-(pyridin-4-ylmethylamino)pyrrolidin-1-yl]methyl]benzonitrile
CID 70084864
N-[[3-[(3-chlorophenyl)methyl]imidazol-4-yl]methyl]cyclopropanamine
CID 66151383
4-[[5-[[[(3R)-2-oxo-1-(oxolan-3-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 142048980

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[5-[[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride (CID 142048839) is 4-[[5-[[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[5-[[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[5-[[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride is Cl.N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1.
What is the InChIKey of 4-[[5-[[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The InChIKey is COGXRNSBIHEXIW-VZYDHVRKSA-N. The full InChI is InChI=1S/C23H22ClN5O.ClH/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;1H/t22-;/m1./s1.
What are the key properties of 4-[[5-[[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
4-[[5-[[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 456.38 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 142048839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).