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

C30H29N5O — CID 11091976

IUPAC4-[[5-[[benzyl-[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN(Cc2ccccc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C30H29N5O/c31-17-24-11-13-27(14-12-24)21-35-23-32-18-28(35)22-34(20-26-9-5-2-6-10-26)29-15-16-33(30(29)36)19-25-7-3-1-4-8-25/h1-14,18,23,29H,15-16,19-22H2/t29-/m0/s1
InChIKeyGCCKPAUGIAPVNW-LJAQVGFWSA-N
MW475.60 g/mol
LogP4.61
Rot. Bonds9

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

4-[[5-[[benzyl-[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 11091976) has the molecular formula C30H29N5O and a molecular weight of 475.60 g/mol. Its IUPAC name is 4-[[5-[[benzyl-[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[benzyl-[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID11091976
Molecular FormulaC30H29N5O
Molecular Weight475.60 g/mol
Exact Mass475.24
IUPAC Name4-[[5-[[benzyl-[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN(Cc2ccccc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C30H29N5O/c31-17-24-11-13-27(14-12-24)21-35-23-32-18-28(35)22-34(20-26-9-5-2-6-10-26)29-15-16-33(30(29)36)19-25-7-3-1-4-8-25/h1-14,18,23,29H,15-16,19-22H2/t29-/m0/s1
InChIKeyGCCKPAUGIAPVNW-LJAQVGFWSA-N
XLogP4.61
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[benzyl-[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[benzyl-[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 11091976) is 4-[[5-[[benzyl-[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[benzyl-[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[benzyl-[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN(Cc2ccccc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[[5-[[benzyl-[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is GCCKPAUGIAPVNW-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H29N5O/c31-17-24-11-13-27(14-12-24)21-35-23-32-18-28(35)22-34(20-26-9-5-2-6-10-26)29-15-16-33(30(29)36)19-25-7-3-1-4-8-25/h1-14,18,23,29H,15-16,19-22H2/t29-/m0/s1.
What are the key properties of 4-[[5-[[benzyl-[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[benzyl-[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 475.60 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[benzyl-[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 11091976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).