(2R)-3-oxo-2-phenyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)butanenitrile

C19H19N2O+ — CID 2333239

IUPAC(2R)-3-oxo-2-phenyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)butanenitrile
SMILESN#C[C@H](C(=O)C[NH+]1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C19H18N2O/c20-12-18(16-7-2-1-3-8-16)19(22)14-21-11-10-15-6-4-5-9-17(15)13-21/h1-9,18H,10-11,13-14H2/p+1/t18-/m0/s1
InChIKeyQGYGGJXPRDTFIC-SFHVURJKSA-O
MW291.37 g/mol
LogP1.50
Rot. Bonds4

About (2R)-3-oxo-2-phenyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)butanenitrile

(2R)-3-oxo-2-phenyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)butanenitrile (PubChem CID 2333239) has the molecular formula C19H19N2O+ and a molecular weight of 291.37 g/mol. Its IUPAC name is (2R)-3-oxo-2-phenyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)butanenitrile.

Molecular Properties

Compound Name(2R)-3-oxo-2-phenyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)butanenitrile
PubChem CID2333239
Molecular FormulaC19H19N2O+
Molecular Weight291.37 g/mol
Exact Mass291.15
IUPAC Name(2R)-3-oxo-2-phenyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)butanenitrile
SMILESN#C[C@H](C(=O)C[NH+]1CCc2ccccc2C1)c1ccccc1
InChIInChI=1S/C19H18N2O/c20-12-18(16-7-2-1-3-8-16)19(22)14-21-11-10-15-6-4-5-9-17(15)13-21/h1-9,18H,10-11,13-14H2/p+1/t18-/m0/s1
InChIKeyQGYGGJXPRDTFIC-SFHVURJKSA-O
XLogP1.50
TPSA45.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-4-(4-ethylpiperazine-1,4-diium-1-yl)-3-oxo-2-phenylbutanenitrile
CID 2333275
(2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile
CID 7389120
(2R)-4-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-3-oxo-2-phenylbutanenitrile
CID 2337649
N-[(R)-(4-methoxyphenyl)-phenylmethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8519876
N-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8519880
(2R)-2-cyano-2-phenylacetic acid
CID 6999087
N-(1-cyanocyclohexyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 9248242
3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanoate
CID 42177125
4-(4-methylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile
CID 2986849
(2R)-4-[benzyl(methyl)amino]-3-oxo-2-phenylbutanenitrile
CID 2337612
N-(cyclopropylcarbamoyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897089
(2R)-4-[cyclohexyl(methyl)amino]-3-oxo-2-phenylbutanenitrile
CID 2333029

Frequently Asked Questions

What is the IUPAC name of (2R)-3-oxo-2-phenyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)butanenitrile?
The IUPAC name of (2R)-3-oxo-2-phenyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)butanenitrile (CID 2333239) is (2R)-3-oxo-2-phenyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)butanenitrile.
What is the SMILES notation for (2R)-3-oxo-2-phenyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)butanenitrile?
The canonical SMILES for (2R)-3-oxo-2-phenyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)butanenitrile is N#C[C@H](C(=O)C[NH+]1CCc2ccccc2C1)c1ccccc1.
What is the InChIKey of (2R)-3-oxo-2-phenyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)butanenitrile?
The InChIKey is QGYGGJXPRDTFIC-SFHVURJKSA-O. The full InChI is InChI=1S/C19H18N2O/c20-12-18(16-7-2-1-3-8-16)19(22)14-21-11-10-15-6-4-5-9-17(15)13-21/h1-9,18H,10-11,13-14H2/p+1/t18-/m0/s1.
What are the key properties of (2R)-3-oxo-2-phenyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)butanenitrile?
(2R)-3-oxo-2-phenyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)butanenitrile has a molecular weight of 291.37 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-oxo-2-phenyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)butanenitrile is sourced from PubChem (CID 2333239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).