4-[[5-[2-[[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride

C23H24ClN5O — CID 142048930

IUPAC4-[[5-[2-[[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cn2cncc2CCN[C@H]2CCN(c3ccccc3)C2=O)cc1
InChIInChI=1S/C23H23N5O.ClH/c24-14-18-6-8-19(9-7-18)16-27-17-25-15-21(27)10-12-26-22-11-13-28(23(22)29)20-4-2-1-3-5-20;/h1-9,15,17,22,26H,10-13,16H2;1H/t22-;/m0./s1
InChIKeyLPUJJAUCLXUQQM-FTBISJDPSA-N
MW421.93 g/mol
LogP3.16
Rot. Bonds7

About 4-[[5-[2-[[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride

4-[[5-[2-[[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride (PubChem CID 142048930) has the molecular formula C23H24ClN5O and a molecular weight of 421.93 g/mol. Its IUPAC name is 4-[[5-[2-[[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[5-[2-[[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
PubChem CID142048930
Molecular FormulaC23H24ClN5O
Molecular Weight421.93 g/mol
Exact Mass421.17
IUPAC Name4-[[5-[2-[[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cn2cncc2CCN[C@H]2CCN(c3ccccc3)C2=O)cc1
InChIInChI=1S/C23H23N5O.ClH/c24-14-18-6-8-19(9-7-18)16-27-17-25-15-21(27)10-12-26-22-11-13-28(23(22)29)20-4-2-1-3-5-20;/h1-9,15,17,22,26H,10-13,16H2;1H/t22-;/m0./s1
InChIKeyLPUJJAUCLXUQQM-FTBISJDPSA-N
XLogP3.16
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[5-[2-[[(3R)-1-benzyl-2-oxopyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 10960344
4-[[5-[2-[[(3R)-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 11004204
4-[[5-[[[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048968
4-[[5-[2-[(3R,4S)-3-methyl-2-oxo-1-phenylpiperidin-4-yl]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 18392947
4-[[5-[2-[(2-benzyl-1-phenylpiperidin-4-yl)amino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 67585804
4-[[5-[2-(3-oxo-4-phenylpiperazin-1-yl)ethyl]imidazol-1-yl]methyl]benzonitrile
CID 70154724
4-[[5-[[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048839
4-[[5-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048856
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-[[benzyl-(1-phenylpiperidin-4-yl)amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 21193233
4-[[5-[2-[(2-chlorophenyl)methylamino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 141033992

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-[[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[5-[2-[[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride (CID 142048930) is 4-[[5-[2-[[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[5-[2-[[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[5-[2-[[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride is Cl.N#Cc1ccc(Cn2cncc2CCN[C@H]2CCN(c3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[[5-[2-[[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
The InChIKey is LPUJJAUCLXUQQM-FTBISJDPSA-N. The full InChI is InChI=1S/C23H23N5O.ClH/c24-14-18-6-8-19(9-7-18)16-27-17-25-15-21(27)10-12-26-22-11-13-28(23(22)29)20-4-2-1-3-5-20;/h1-9,15,17,22,26H,10-13,16H2;1H/t22-;/m0./s1.
What are the key properties of 4-[[5-[2-[[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride?
4-[[5-[2-[[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 421.93 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-[[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 142048930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).