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

C22H21Cl2N5O — CID 142048968

IUPAC4-[[5-[[[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C22H20ClN5O.ClH/c23-18-5-7-19(8-6-18)28-10-9-21(22(28)29)26-13-20-12-25-15-27(20)14-17-3-1-16(11-24)2-4-17;/h1-8,12,15,21,26H,9-10,13-14H2;1H/t21-;/m1./s1
InChIKeySDGWCGLVQMYBEE-ZMBIFBSDSA-N
MW442.35 g/mol
LogP3.77
Rot. Bonds6

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

4-[[5-[[[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride (PubChem CID 142048968) has the molecular formula C22H21Cl2N5O and a molecular weight of 442.35 g/mol. Its IUPAC name is 4-[[5-[[[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[5-[[[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
PubChem CID142048968
Molecular FormulaC22H21Cl2N5O
Molecular Weight442.35 g/mol
Exact Mass441.11
IUPAC Name4-[[5-[[[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C22H20ClN5O.ClH/c23-18-5-7-19(8-6-18)28-10-9-21(22(28)29)26-13-20-12-25-15-27(20)14-17-3-1-16(11-24)2-4-17;/h1-8,12,15,21,26H,9-10,13-14H2;1H/t21-;/m1./s1
InChIKeySDGWCGLVQMYBEE-ZMBIFBSDSA-N
XLogP3.77
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[5-[2-[[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048930
4-[[5-[[[1-(4-chlorobenzoyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56680199
4-[[5-[[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048839
4-[[5-[[[(3R)-2-oxo-1-(oxolan-3-yl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 142048980
4-[[5-[[[2-oxo-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56673565
4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 44592535
4-[[5-[2-[[(3R)-1-benzyl-2-oxopyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 10960344
4-[[5-[[[2-oxo-1-(2-sulfanylidene-1H-pyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56656657
4-[[5-[2-[(3R,4S)-3-methyl-2-oxo-1-phenylpiperidin-4-yl]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 18392947
4-[[5-[2-[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 11004204
N-[[3-[(4-chlorophenyl)methyl]imidazol-4-yl]methyl]cyclopropanamine
CID 66147318
4-[[5-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048856

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[5-[[[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride (CID 142048968) is 4-[[5-[[[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[5-[[[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[5-[[[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride is Cl.N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 4-[[5-[[[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The InChIKey is SDGWCGLVQMYBEE-ZMBIFBSDSA-N. The full InChI is InChI=1S/C22H20ClN5O.ClH/c23-18-5-7-19(8-6-18)28-10-9-21(22(28)29)26-13-20-12-25-15-27(20)14-17-3-1-16(11-24)2-4-17;/h1-8,12,15,21,26H,9-10,13-14H2;1H/t21-;/m1./s1.
What are the key properties of 4-[[5-[[[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
4-[[5-[[[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 442.35 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 142048968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).