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

C29H28N6O — CID 10950878

IUPAC4-[[5-[[[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN(Cc2cccnc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C29H28N6O/c30-15-23-8-10-25(11-9-23)19-35-22-32-17-27(35)21-34(20-26-7-4-13-31-16-26)28-12-14-33(29(28)36)18-24-5-2-1-3-6-24/h1-11,13,16-17,22,28H,12,14,18-21H2/t28-/m0/s1
InChIKeyQFRFAEZUAFKYNV-NDEPHWFRSA-N
MW476.58 g/mol
LogP4.00
Rot. Bonds9

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

4-[[5-[[[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 10950878) has the molecular formula C29H28N6O and a molecular weight of 476.58 g/mol. Its IUPAC name is 4-[[5-[[[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID10950878
Molecular FormulaC29H28N6O
Molecular Weight476.58 g/mol
Exact Mass476.23
IUPAC Name4-[[5-[[[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN(Cc2cccnc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C29H28N6O/c30-15-23-8-10-25(11-9-23)19-35-22-32-17-27(35)21-34(20-26-7-4-13-31-16-26)28-12-14-33(29(28)36)18-24-5-2-1-3-6-24/h1-11,13,16-17,22,28H,12,14,18-21H2/t28-/m0/s1
InChIKeyQFRFAEZUAFKYNV-NDEPHWFRSA-N
XLogP4.00
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 10950878) is 4-[[5-[[[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN(Cc2cccnc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[[5-[[[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is QFRFAEZUAFKYNV-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H28N6O/c30-15-23-8-10-25(11-9-23)19-35-22-32-17-27(35)21-34(20-26-7-4-13-31-16-26)28-12-14-33(29(28)36)18-24-5-2-1-3-6-24/h1-11,13,16-17,22,28H,12,14,18-21H2/t28-/m0/s1.
What are the key properties of 4-[[5-[[[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 476.58 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[(3S)-1-benzyl-2-oxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 10950878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).