(3S,4S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile

C19H19N4O2+ — CID 7312985

IUPAC(3S,4S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCN(C)c1ccc([C@H]2C(C#N)=C(O)NC(=O)[C@H]2[n+]2ccccc2)cc1
InChIInChI=1S/C19H18N4O2/c1-22(2)14-8-6-13(7-9-14)16-15(12-20)18(24)21-19(25)17(16)23-10-4-3-5-11-23/h3-11,16-17H,1-2H3,(H-,21,24,25)/p+1/t16-,17-/m0/s1
InChIKeyHHIWBSAJJLGZPZ-IRXDYDNUSA-O
MW335.39 g/mol
LogP1.79
Rot. Bonds3

About (3S,4S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile

(3S,4S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 7312985) has the molecular formula C19H19N4O2+ and a molecular weight of 335.39 g/mol. Its IUPAC name is (3S,4S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(3S,4S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID7312985
Molecular FormulaC19H19N4O2+
Molecular Weight335.39 g/mol
Exact Mass335.15
IUPAC Name(3S,4S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCN(C)c1ccc([C@H]2C(C#N)=C(O)NC(=O)[C@H]2[n+]2ccccc2)cc1
InChIInChI=1S/C19H18N4O2/c1-22(2)14-8-6-13(7-9-14)16-15(12-20)18(24)21-19(25)17(16)23-10-4-3-5-11-23/h3-11,16-17H,1-2H3,(H-,21,24,25)/p+1/t16-,17-/m0/s1
InChIKeyHHIWBSAJJLGZPZ-IRXDYDNUSA-O
XLogP1.79
TPSA80.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3S,4S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile 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

(3S,4R)-4-[4-(diethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 7283372
(3S,4R)-4-(4-chlorophenyl)-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 14667101
(3S,4R)-2-oxo-3-pyridin-1-ium-1-yl-6-sulfanyl-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 6321506
(3R,4S)-4-(4-chlorophenyl)-3-pyridin-1-ium-1-yl-6-sulfanyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 15110961
(3S,4R,5R)-4-(4-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile
CID 11881350
[(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
CID 14511741
2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile chloride
CID 90483158
[(4S,5R)-2,6-dioxo-4-(4-phenoxyphenyl)-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
CID 87942732
4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2863211
(2R,3S,4R)-4-(4-chlorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 28958742
5-cyano-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-6-thiolate
CID 5088701
4-hydroxy-2-(4-methoxyphenyl)-6-oxo-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-pyridine-5-carbonitrile
CID 54693740

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (3S,4S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile (CID 7312985) is (3S,4S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile.
What is the SMILES notation for (3S,4S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (3S,4S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile is CN(C)c1ccc([C@H]2C(C#N)=C(O)NC(=O)[C@H]2[n+]2ccccc2)cc1.
What is the InChIKey of (3S,4S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is HHIWBSAJJLGZPZ-IRXDYDNUSA-O. The full InChI is InChI=1S/C19H18N4O2/c1-22(2)14-8-6-13(7-9-14)16-15(12-20)18(24)21-19(25)17(16)23-10-4-3-5-11-23/h3-11,16-17H,1-2H3,(H-,21,24,25)/p+1/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
(3S,4S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 335.39 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 7312985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).