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

C32H33Cl2N5O2 — CID 70232622

IUPAC4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(3-phenylpropoxy)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1OCCCc1ccccc1
InChIInChI=1S/C32H32ClN5O2.ClH/c33-28-10-4-8-25(16-28)21-37-14-13-30(32(37)39)36-20-29-19-35-23-38(29)22-26-11-12-27(18-34)31(17-26)40-15-5-9-24-6-2-1-3-7-24;/h1-4,6-8,10-12,16-17,19,23,30,36H,5,9,13-15,20-22H2;1H/t30-;/m0./s1
InChIKeyPPYYUOGGBFCWPW-CZCBIWLKSA-N
MW590.56 g/mol
LogP5.78
Rot. Bonds12

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

4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(3-phenylpropoxy)benzonitrile;hydrochloride (PubChem CID 70232622) has the molecular formula C32H33Cl2N5O2 and a molecular weight of 590.56 g/mol. Its IUPAC name is 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(3-phenylpropoxy)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(3-phenylpropoxy)benzonitrile;hydrochloride
PubChem CID70232622
Molecular FormulaC32H33Cl2N5O2
Molecular Weight590.56 g/mol
Exact Mass589.20
IUPAC Name4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(3-phenylpropoxy)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1OCCCc1ccccc1
InChIInChI=1S/C32H32ClN5O2.ClH/c33-28-10-4-8-25(16-28)21-37-14-13-30(32(37)39)36-20-29-19-35-23-38(29)22-26-11-12-27(18-34)31(17-26)40-15-5-9-24-6-2-1-3-7-24;/h1-4,6-8,10-12,16-17,19,23,30,36H,5,9,13-15,20-22H2;1H/t30-;/m0./s1
InChIKeyPPYYUOGGBFCWPW-CZCBIWLKSA-N
XLogP5.78
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.56
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(3-phenylpropoxy)benzonitrile;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(3-phenylpropoxy)benzonitrile;hydrochloride?
The IUPAC name of 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(3-phenylpropoxy)benzonitrile;hydrochloride (CID 70232622) is 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(3-phenylpropoxy)benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(3-phenylpropoxy)benzonitrile;hydrochloride?
The canonical SMILES for 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(3-phenylpropoxy)benzonitrile;hydrochloride is Cl.N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1OCCCc1ccccc1.
What is the InChIKey of 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(3-phenylpropoxy)benzonitrile;hydrochloride?
The InChIKey is PPYYUOGGBFCWPW-CZCBIWLKSA-N. The full InChI is InChI=1S/C32H32ClN5O2.ClH/c33-28-10-4-8-25(16-28)21-37-14-13-30(32(37)39)36-20-29-19-35-23-38(29)22-26-11-12-27(18-34)31(17-26)40-15-5-9-24-6-2-1-3-7-24;/h1-4,6-8,10-12,16-17,19,23,30,36H,5,9,13-15,20-22H2;1H/t30-;/m0./s1.
What are the key properties of 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(3-phenylpropoxy)benzonitrile;hydrochloride?
4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(3-phenylpropoxy)benzonitrile;hydrochloride has a molecular weight of 590.56 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(3-phenylpropoxy)benzonitrile;hydrochloride is sourced from PubChem (CID 70232622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).