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

C21H23N4O2+ — CID 7283372

IUPAC(3S,4R)-4-[4-(diethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCN(CC)c1ccc([C@@H]2C(C#N)=C(O)NC(=O)[C@H]2[n+]2ccccc2)cc1
InChIInChI=1S/C21H22N4O2/c1-3-24(4-2)16-10-8-15(9-11-16)18-17(14-22)20(26)23-21(27)19(18)25-12-6-5-7-13-25/h5-13,18-19H,3-4H2,1-2H3,(H-,23,26,27)/p+1/t18-,19+/m1/s1
InChIKeyZAGUSYJLZUEAIH-MOPGFXCFSA-O
MW363.44 g/mol
LogP2.57
Rot. Bonds5

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

(3S,4R)-4-[4-(diethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile (PubChem CID 7283372) has the molecular formula C21H23N4O2+ and a molecular weight of 363.44 g/mol. Its IUPAC name is (3S,4R)-4-[4-(diethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-4-[4-(diethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
PubChem CID7283372
Molecular FormulaC21H23N4O2+
Molecular Weight363.44 g/mol
Exact Mass363.18
IUPAC Name(3S,4R)-4-[4-(diethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
SMILESCCN(CC)c1ccc([C@@H]2C(C#N)=C(O)NC(=O)[C@H]2[n+]2ccccc2)cc1
InChIInChI=1S/C21H22N4O2/c1-3-24(4-2)16-10-8-15(9-11-16)18-17(14-22)20(26)23-21(27)19(18)25-12-6-5-7-13-25/h5-13,18-19H,3-4H2,1-2H3,(H-,23,26,27)/p+1/t18-,19+/m1/s1
InChIKeyZAGUSYJLZUEAIH-MOPGFXCFSA-O
XLogP2.57
TPSA80.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.57
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'}

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Related Compounds

(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
(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
5-cyano-2-hydroxy-2-methyl-4-(4-nitrophenyl)-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-6-thiolate
CID 5088701
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
4-hydroxy-2-(4-methoxyphenyl)-6-oxo-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-pyridine-5-carbonitrile
CID 54693740
methyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3710151
bis(N,N-diethylaniline);sulfuric acid;hydrate
CID 174461445
4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 3128833
(4R)-6-amino-4-[4-(diethylamino)phenyl]-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1275927

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[4-(diethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The IUPAC name of (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) is (3S,4R)-4-[4-(diethylamino)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,4R)-4-[4-(diethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The canonical SMILES for (3S,4R)-4-[4-(diethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile is CCN(CC)c1ccc([C@@H]2C(C#N)=C(O)NC(=O)[C@H]2[n+]2ccccc2)cc1.
What is the InChIKey of (3S,4R)-4-[4-(diethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
The InChIKey is ZAGUSYJLZUEAIH-MOPGFXCFSA-O. The full InChI is InChI=1S/C21H22N4O2/c1-3-24(4-2)16-10-8-15(9-11-16)18-17(14-22)20(26)23-21(27)19(18)25-12-6-5-7-13-25/h5-13,18-19H,3-4H2,1-2H3,(H-,23,26,27)/p+1/t18-,19+/m1/s1.
What are the key properties of (3S,4R)-4-[4-(diethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile?
(3S,4R)-4-[4-(diethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile has a molecular weight of 363.44 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[4-(diethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile is sourced from PubChem (CID 7283372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).