3-[[(3S)-3-[(1-benzylimidazol-2-yl)methylamino]-2-oxopyrrolidin-1-yl]methyl]benzonitrile

C23H23N5O — CID 70088268

IUPAC3-[[(3S)-3-[(1-benzylimidazol-2-yl)methylamino]-2-oxopyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC[C@H](NCc3nccn3Cc3ccccc3)C2=O)c1
InChIInChI=1S/C23H23N5O/c24-14-19-7-4-8-20(13-19)17-28-11-9-21(23(28)29)26-15-22-25-10-12-27(22)16-18-5-2-1-3-6-18/h1-8,10,12-13,21,26H,9,11,15-17H2/t21-/m0/s1
InChIKeyYTXLBMYLDXTROU-NRFANRHFSA-N
MW385.47 g/mol
LogP2.69
Rot. Bonds7

About 3-[[(3S)-3-[(1-benzylimidazol-2-yl)methylamino]-2-oxopyrrolidin-1-yl]methyl]benzonitrile

3-[[(3S)-3-[(1-benzylimidazol-2-yl)methylamino]-2-oxopyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 70088268) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 3-[[(3S)-3-[(1-benzylimidazol-2-yl)methylamino]-2-oxopyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3S)-3-[(1-benzylimidazol-2-yl)methylamino]-2-oxopyrrolidin-1-yl]methyl]benzonitrile
PubChem CID70088268
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name3-[[(3S)-3-[(1-benzylimidazol-2-yl)methylamino]-2-oxopyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC[C@H](NCc3nccn3Cc3ccccc3)C2=O)c1
InChIInChI=1S/C23H23N5O/c24-14-19-7-4-8-20(13-19)17-28-11-9-21(23(28)29)26-15-22-25-10-12-27(22)16-18-5-2-1-3-6-18/h1-8,10,12-13,21,26H,9,11,15-17H2/t21-/m0/s1
InChIKeyYTXLBMYLDXTROU-NRFANRHFSA-N
XLogP2.69
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[(1-benzylimidazol-2-yl)methylamino]-2-oxopyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3S)-3-[(1-benzylimidazol-2-yl)methylamino]-2-oxopyrrolidin-1-yl]methyl]benzonitrile (CID 70088268) is 3-[[(3S)-3-[(1-benzylimidazol-2-yl)methylamino]-2-oxopyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3S)-3-[(1-benzylimidazol-2-yl)methylamino]-2-oxopyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3S)-3-[(1-benzylimidazol-2-yl)methylamino]-2-oxopyrrolidin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CC[C@H](NCc3nccn3Cc3ccccc3)C2=O)c1.
What is the InChIKey of 3-[[(3S)-3-[(1-benzylimidazol-2-yl)methylamino]-2-oxopyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is YTXLBMYLDXTROU-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N5O/c24-14-19-7-4-8-20(13-19)17-28-11-9-21(23(28)29)26-15-22-25-10-12-27(22)16-18-5-2-1-3-6-18/h1-8,10,12-13,21,26H,9,11,15-17H2/t21-/m0/s1.
What are the key properties of 3-[[(3S)-3-[(1-benzylimidazol-2-yl)methylamino]-2-oxopyrrolidin-1-yl]methyl]benzonitrile?
3-[[(3S)-3-[(1-benzylimidazol-2-yl)methylamino]-2-oxopyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 385.47 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[(1-benzylimidazol-2-yl)methylamino]-2-oxopyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 70088268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).