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

C33H35N5O — CID 56676889

IUPAC4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(4-phenylbutyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN(CCCCc2ccccc2)C2CCN(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C33H35N5O/c34-21-28-14-16-30(17-15-28)24-38-26-35-22-31(38)25-36(19-8-7-11-27-9-3-1-4-10-27)32-18-20-37(33(32)39)23-29-12-5-2-6-13-29/h1-6,9-10,12-17,22,26,32H,7-8,11,18-20,23-25H2
InChIKeyMLVPMWIOABZTQP-UHFFFAOYSA-N
MW517.68 g/mol
LogP5.43
Rot. Bonds12

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

4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(4-phenylbutyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 56676889) has the molecular formula C33H35N5O and a molecular weight of 517.68 g/mol. Its IUPAC name is 4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(4-phenylbutyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(4-phenylbutyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID56676889
Molecular FormulaC33H35N5O
Molecular Weight517.68 g/mol
Exact Mass517.28
IUPAC Name4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(4-phenylbutyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN(CCCCc2ccccc2)C2CCN(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C33H35N5O/c34-21-28-14-16-30(17-15-28)24-38-26-35-22-31(38)25-36(19-8-7-11-27-9-3-1-4-10-27)32-18-20-37(33(32)39)23-29-12-5-2-6-13-29/h1-6,9-10,12-17,22,26,32H,7-8,11,18-20,23-25H2
InChIKeyMLVPMWIOABZTQP-UHFFFAOYSA-N
XLogP5.43
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(4-phenylbutyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(4-phenylbutyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 56676889) is 4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(4-phenylbutyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(4-phenylbutyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(4-phenylbutyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN(CCCCc2ccccc2)C2CCN(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(4-phenylbutyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is MLVPMWIOABZTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O/c34-21-28-14-16-30(17-15-28)24-38-26-35-22-31(38)25-36(19-8-7-11-27-9-3-1-4-10-27)32-18-20-37(33(32)39)23-29-12-5-2-6-13-29/h1-6,9-10,12-17,22,26,32H,7-8,11,18-20,23-25H2.
What are the key properties of 4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(4-phenylbutyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[(1-benzyl-2-oxopyrrolidin-3-yl)-(4-phenylbutyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 517.68 g/mol, XLogP of 5.43, 12 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)-(4-phenylbutyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 56676889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).