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

C29H28N6O — CID 70232111

IUPAC4-[[5-[[[(R)-(1-benzyl-2-oxopyrrolidin-3-yl)-pyridin-2-ylmethyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@@H](c2ccccn2)C2CCN(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C29H28N6O/c30-16-22-9-11-24(12-10-22)20-35-21-31-17-25(35)18-33-28(27-8-4-5-14-32-27)26-13-15-34(29(26)36)19-23-6-2-1-3-7-23/h1-12,14,17,21,26,28,33H,13,15,18-20H2/t26?,28-/m1/s1
InChIKeyBOQUTPRDVODWLO-SVNIRARHSA-N
MW476.58 g/mol
LogP4.08
Rot. Bonds9

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

4-[[5-[[[(R)-(1-benzyl-2-oxopyrrolidin-3-yl)-pyridin-2-ylmethyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 70232111) has the molecular formula C29H28N6O and a molecular weight of 476.58 g/mol. Its IUPAC name is 4-[[5-[[[(R)-(1-benzyl-2-oxopyrrolidin-3-yl)-pyridin-2-ylmethyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[[(R)-(1-benzyl-2-oxopyrrolidin-3-yl)-pyridin-2-ylmethyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID70232111
Molecular FormulaC29H28N6O
Molecular Weight476.58 g/mol
Exact Mass476.23
IUPAC Name4-[[5-[[[(R)-(1-benzyl-2-oxopyrrolidin-3-yl)-pyridin-2-ylmethyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN[C@@H](c2ccccn2)C2CCN(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C29H28N6O/c30-16-22-9-11-24(12-10-22)20-35-21-31-17-25(35)18-33-28(27-8-4-5-14-32-27)26-13-15-34(29(26)36)19-23-6-2-1-3-7-23/h1-12,14,17,21,26,28,33H,13,15,18-20H2/t26?,28-/m1/s1
InChIKeyBOQUTPRDVODWLO-SVNIRARHSA-N
XLogP4.08
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(R)-(1-benzyl-2-oxopyrrolidin-3-yl)-pyridin-2-ylmethyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[(R)-(1-benzyl-2-oxopyrrolidin-3-yl)-pyridin-2-ylmethyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 70232111) is 4-[[5-[[[(R)-(1-benzyl-2-oxopyrrolidin-3-yl)-pyridin-2-ylmethyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[(R)-(1-benzyl-2-oxopyrrolidin-3-yl)-pyridin-2-ylmethyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[(R)-(1-benzyl-2-oxopyrrolidin-3-yl)-pyridin-2-ylmethyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN[C@@H](c2ccccn2)C2CCN(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[[5-[[[(R)-(1-benzyl-2-oxopyrrolidin-3-yl)-pyridin-2-ylmethyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is BOQUTPRDVODWLO-SVNIRARHSA-N. The full InChI is InChI=1S/C29H28N6O/c30-16-22-9-11-24(12-10-22)20-35-21-31-17-25(35)18-33-28(27-8-4-5-14-32-27)26-13-15-34(29(26)36)19-23-6-2-1-3-7-23/h1-12,14,17,21,26,28,33H,13,15,18-20H2/t26?,28-/m1/s1.
What are the key properties of 4-[[5-[[[(R)-(1-benzyl-2-oxopyrrolidin-3-yl)-pyridin-2-ylmethyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[[(R)-(1-benzyl-2-oxopyrrolidin-3-yl)-pyridin-2-ylmethyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 476.58 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[(R)-(1-benzyl-2-oxopyrrolidin-3-yl)-pyridin-2-ylmethyl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 70232111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).