3-[(2R,3S)-1-benzyl-3-methyl-4-oxo-2,3-dihydroquinolin-2-yl]propanenitrile

C20H20N2O — CID 122220810

IUPAC3-[(2R,3S)-1-benzyl-3-methyl-4-oxo-2,3-dihydroquinolin-2-yl]propanenitrile
SMILESC[C@@H]1C(=O)c2ccccc2N(Cc2ccccc2)[C@@H]1CCC#N
InChIInChI=1S/C20H20N2O/c1-15-18(12-7-13-21)22(14-16-8-3-2-4-9-16)19-11-6-5-10-17(19)20(15)23/h2-6,8-11,15,18H,7,12,14H2,1H3/t15-,18+/m0/s1
InChIKeyJNTNSJVRJRFPEI-MAUKXSAKSA-N
MW304.39 g/mol
LogP4.20
Rot. Bonds4

About 3-[(2R,3S)-1-benzyl-3-methyl-4-oxo-2,3-dihydroquinolin-2-yl]propanenitrile

3-[(2R,3S)-1-benzyl-3-methyl-4-oxo-2,3-dihydroquinolin-2-yl]propanenitrile (PubChem CID 122220810) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-[(2R,3S)-1-benzyl-3-methyl-4-oxo-2,3-dihydroquinolin-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2R,3S)-1-benzyl-3-methyl-4-oxo-2,3-dihydroquinolin-2-yl]propanenitrile
PubChem CID122220810
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name3-[(2R,3S)-1-benzyl-3-methyl-4-oxo-2,3-dihydroquinolin-2-yl]propanenitrile
SMILESC[C@@H]1C(=O)c2ccccc2N(Cc2ccccc2)[C@@H]1CCC#N
InChIInChI=1S/C20H20N2O/c1-15-18(12-7-13-21)22(14-16-8-3-2-4-9-16)19-11-6-5-10-17(19)20(15)23/h2-6,8-11,15,18H,7,12,14H2,1H3/t15-,18+/m0/s1
InChIKeyJNTNSJVRJRFPEI-MAUKXSAKSA-N
XLogP4.20
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(2R,3S)-1-benzyl-3-methyl-4-oxo-2,3-dihydroquinolin-2-yl]propanenitrile with MolForge

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Related Compounds

1-benzyl-2,4-dioxoquinoline-3-carbonitrile
CID 23154036
1-benzyl-2-phenyl-2,3-dihydroquinolin-4-one
CID 134841606
3-[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]propanenitrile
CID 83913156
3-(8-oxo-7-bicyclo[4.2.0]octa-1,3,5-trienyl)propanenitrile
CID 130030624
3-acetyl-1-benzylquinoline-2,4-dione
CID 172882979
3-(1-benzylpyrrolidin-3-yl)propanenitrile
CID 83909920
(3R,4R)-1-benzyl-3-methyl-4-phenylsulfanylazetidin-2-one
CID 15624083
1-benzyl-2,2-dimethyl-3H-quinolin-4-one
CID 139227185
(3R,4S,6R)-1-benzyl-4-hydroxy-3,6-dimethylpiperidin-2-one
CID 156527480
1-benzyl-5-methyl-3-methylidenepyrrolidin-2-one
CID 19068314
[2-ethoxy-1-[(4-fluorophenyl)methyl]-2H-indol-3-ylidene]methanone
CID 174453547
1-benzyl-4-methyl-3-methylideneazetidin-2-one
CID 12680777

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S)-1-benzyl-3-methyl-4-oxo-2,3-dihydroquinolin-2-yl]propanenitrile?
The IUPAC name of 3-[(2R,3S)-1-benzyl-3-methyl-4-oxo-2,3-dihydroquinolin-2-yl]propanenitrile (CID 122220810) is 3-[(2R,3S)-1-benzyl-3-methyl-4-oxo-2,3-dihydroquinolin-2-yl]propanenitrile.
What is the SMILES notation for 3-[(2R,3S)-1-benzyl-3-methyl-4-oxo-2,3-dihydroquinolin-2-yl]propanenitrile?
The canonical SMILES for 3-[(2R,3S)-1-benzyl-3-methyl-4-oxo-2,3-dihydroquinolin-2-yl]propanenitrile is C[C@@H]1C(=O)c2ccccc2N(Cc2ccccc2)[C@@H]1CCC#N.
What is the InChIKey of 3-[(2R,3S)-1-benzyl-3-methyl-4-oxo-2,3-dihydroquinolin-2-yl]propanenitrile?
The InChIKey is JNTNSJVRJRFPEI-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H20N2O/c1-15-18(12-7-13-21)22(14-16-8-3-2-4-9-16)19-11-6-5-10-17(19)20(15)23/h2-6,8-11,15,18H,7,12,14H2,1H3/t15-,18+/m0/s1.
What are the key properties of 3-[(2R,3S)-1-benzyl-3-methyl-4-oxo-2,3-dihydroquinolin-2-yl]propanenitrile?
3-[(2R,3S)-1-benzyl-3-methyl-4-oxo-2,3-dihydroquinolin-2-yl]propanenitrile has a molecular weight of 304.39 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S)-1-benzyl-3-methyl-4-oxo-2,3-dihydroquinolin-2-yl]propanenitrile is sourced from PubChem (CID 122220810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).