3-[[(3S)-2-oxo-3-(pyridin-4-ylmethylamino)pyrrolidin-1-yl]methyl]benzonitrile

C18H18N4O — CID 70084864

IUPAC3-[[(3S)-2-oxo-3-(pyridin-4-ylmethylamino)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC[C@H](NCc3ccncc3)C2=O)c1
InChIInChI=1S/C18H18N4O/c19-11-15-2-1-3-16(10-15)13-22-9-6-17(18(22)23)21-12-14-4-7-20-8-5-14/h1-5,7-8,10,17,21H,6,9,12-13H2/t17-/m0/s1
InChIKeyMSIAEGHDTCQKAO-KRWDZBQOSA-N
MW306.37 g/mol
LogP1.84
Rot. Bonds5

About 3-[[(3S)-2-oxo-3-(pyridin-4-ylmethylamino)pyrrolidin-1-yl]methyl]benzonitrile

3-[[(3S)-2-oxo-3-(pyridin-4-ylmethylamino)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 70084864) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 3-[[(3S)-2-oxo-3-(pyridin-4-ylmethylamino)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3S)-2-oxo-3-(pyridin-4-ylmethylamino)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID70084864
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name3-[[(3S)-2-oxo-3-(pyridin-4-ylmethylamino)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CC[C@H](NCc3ccncc3)C2=O)c1
InChIInChI=1S/C18H18N4O/c19-11-15-2-1-3-16(10-15)13-22-9-6-17(18(22)23)21-12-14-4-7-20-8-5-14/h1-5,7-8,10,17,21H,6,9,12-13H2/t17-/m0/s1
InChIKeyMSIAEGHDTCQKAO-KRWDZBQOSA-N
XLogP1.84
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[(3S)-2-oxo-3-(pyridin-4-ylmethylamino)pyrrolidin-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(3S)-3-[(1-benzylimidazol-2-yl)methylamino]-2-oxopyrrolidin-1-yl]methyl]benzonitrile
CID 70088268
4-[[5-[[[(3R)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile;hydrochloride
CID 142048839
N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-nitrobenzamide
CID 18392394
N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-phenoxybenzenesulfonamide
CID 10789587
4-[[5-[2-[[(3R)-1-benzyl-2-oxopyrrolidin-3-yl]amino]ethyl]imidazol-1-yl]methyl]benzonitrile
CID 10960344
4-[[5-[[[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]-2-(methylamino)benzonitrile
CID 142048953
3-[(2-oxo-3-azabicyclo[3.1.1]heptan-3-yl)methyl]benzonitrile
CID 84690534
N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(3-methylphenyl)benzenesulfonamide
CID 10837063
N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-7-hydroxynaphthalene-2-sulfonamide
CID 10645849
3-[[3-[(3-cyanophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 141236514
1-benzyl-3-(imidazo[1,2-a]pyridin-5-ylmethylamino)pyrrolidin-2-one
CID 154745464
2-[tert-butyl(dimethyl)silyl]oxy-N-[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]benzamide
CID 18392383

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-2-oxo-3-(pyridin-4-ylmethylamino)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3S)-2-oxo-3-(pyridin-4-ylmethylamino)pyrrolidin-1-yl]methyl]benzonitrile (CID 70084864) is 3-[[(3S)-2-oxo-3-(pyridin-4-ylmethylamino)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3S)-2-oxo-3-(pyridin-4-ylmethylamino)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3S)-2-oxo-3-(pyridin-4-ylmethylamino)pyrrolidin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2CC[C@H](NCc3ccncc3)C2=O)c1.
What is the InChIKey of 3-[[(3S)-2-oxo-3-(pyridin-4-ylmethylamino)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is MSIAEGHDTCQKAO-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18N4O/c19-11-15-2-1-3-16(10-15)13-22-9-6-17(18(22)23)21-12-14-4-7-20-8-5-14/h1-5,7-8,10,17,21H,6,9,12-13H2/t17-/m0/s1.
What are the key properties of 3-[[(3S)-2-oxo-3-(pyridin-4-ylmethylamino)pyrrolidin-1-yl]methyl]benzonitrile?
3-[[(3S)-2-oxo-3-(pyridin-4-ylmethylamino)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 306.37 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-2-oxo-3-(pyridin-4-ylmethylamino)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 70084864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).