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

C32H33N5O — CID 56673972

IUPAC4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN(CCCc2ccccc2)C2CCN(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C32H33N5O/c33-20-27-13-15-29(16-14-27)23-37-25-34-21-30(37)24-35(18-7-12-26-8-3-1-4-9-26)31-17-19-36(32(31)38)22-28-10-5-2-6-11-28/h1-6,8-11,13-16,21,25,31H,7,12,17-19,22-24H2
InChIKeyIZVROLMEXNRNHZ-UHFFFAOYSA-N
MW503.65 g/mol
LogP5.04
Rot. Bonds11

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

4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 56673972) has the molecular formula C32H33N5O and a molecular weight of 503.65 g/mol. Its IUPAC name is 4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID56673972
Molecular FormulaC32H33N5O
Molecular Weight503.65 g/mol
Exact Mass503.27
IUPAC Name4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN(CCCc2ccccc2)C2CCN(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C32H33N5O/c33-20-27-13-15-29(16-14-27)23-37-25-34-21-30(37)24-35(18-7-12-26-8-3-1-4-9-26)31-17-19-36(32(31)38)22-28-10-5-2-6-11-28/h1-6,8-11,13-16,21,25,31H,7,12,17-19,22-24H2
InChIKeyIZVROLMEXNRNHZ-UHFFFAOYSA-N
XLogP5.04
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 56673972) is 4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN(CCCc2ccccc2)C2CCN(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is IZVROLMEXNRNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O/c33-20-27-13-15-29(16-14-27)23-37-25-34-21-30(37)24-35(18-7-12-26-8-3-1-4-9-26)31-17-19-36(32(31)38)22-28-10-5-2-6-11-28/h1-6,8-11,13-16,21,25,31H,7,12,17-19,22-24H2.
What are the key properties of 4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 503.65 g/mol, XLogP of 5.04, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(3-phenylpropyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 56673972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).