(3R,4S,5S)-4-(2-methoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile

C18H16N3O3+ — CID 7457215

IUPAC(3R,4S,5S)-4-(2-methoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile
SMILESCOc1ccccc1[C@@H]1[C@H](C#N)C(=O)NC(=O)[C@H]1[n+]1ccccc1
InChIInChI=1S/C18H15N3O3/c1-24-14-8-4-3-7-12(14)15-13(11-19)17(22)20-18(23)16(15)21-9-5-2-6-10-21/h2-10,13,15-16H,1H3/p+1/t13-,15+,16-/m0/s1
InChIKeyGVAIGTJKDAOBME-IMJJTQAJSA-O
MW322.34 g/mol
LogP1.10
Rot. Bonds3

About (3R,4S,5S)-4-(2-methoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile

(3R,4S,5S)-4-(2-methoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile (PubChem CID 7457215) has the molecular formula C18H16N3O3+ and a molecular weight of 322.34 g/mol. Its IUPAC name is (3R,4S,5S)-4-(2-methoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile.

Molecular Properties

Compound Name(3R,4S,5S)-4-(2-methoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile
PubChem CID7457215
Molecular FormulaC18H16N3O3+
Molecular Weight322.34 g/mol
Exact Mass322.12
IUPAC Name(3R,4S,5S)-4-(2-methoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile
SMILESCOc1ccccc1[C@@H]1[C@H](C#N)C(=O)NC(=O)[C@H]1[n+]1ccccc1
InChIInChI=1S/C18H15N3O3/c1-24-14-8-4-3-7-12(14)15-13(11-19)17(22)20-18(23)16(15)21-9-5-2-6-10-21/h2-10,13,15-16H,1H3/p+1/t13-,15+,16-/m0/s1
InChIKeyGVAIGTJKDAOBME-IMJJTQAJSA-O
XLogP1.10
TPSA83.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3S,4R,5R)-4-(4-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile
CID 11881350
(3R,4R)-4-(2-methoxyphenyl)-6-methylsulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile
CID 700735
4-(2-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarbonitrile
CID 22621516
(1R,5S)-6-(2-methoxyphenyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexane-1,5-dicarbonitrile
CID 8607007
(5R)-5-(2-methoxyphenyl)imidazolidine-2,4-dione
CID 94255380
(3R,4R)-6-benzylsulfanyl-4-(2-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3,5-dicarbonitrile
CID 7127246
[(4R,5S)-4-(2-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
CID 135001482
(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
(4R)-2-amino-5-(iminomethylidene)-4-(2-methoxyphenyl)-6-sulfanylidene-3,4-dihydropyridine-3-carbonitrile
CID 176516670
6-(2-methoxyphenyl)-3-azabicyclo[3.1.0]hexane
CID 83817894
methyl (3R,4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1253812
methyl (3S,4R)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1253814

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-(2-methoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile?
The IUPAC name of (3R,4S,5S)-4-(2-methoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile (CID 7457215) is (3R,4S,5S)-4-(2-methoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile.
What is the SMILES notation for (3R,4S,5S)-4-(2-methoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile?
The canonical SMILES for (3R,4S,5S)-4-(2-methoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile is COc1ccccc1[C@@H]1[C@H](C#N)C(=O)NC(=O)[C@H]1[n+]1ccccc1.
What is the InChIKey of (3R,4S,5S)-4-(2-methoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile?
The InChIKey is GVAIGTJKDAOBME-IMJJTQAJSA-O. The full InChI is InChI=1S/C18H15N3O3/c1-24-14-8-4-3-7-12(14)15-13(11-19)17(22)20-18(23)16(15)21-9-5-2-6-10-21/h2-10,13,15-16H,1H3/p+1/t13-,15+,16-/m0/s1.
What are the key properties of (3R,4S,5S)-4-(2-methoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile?
(3R,4S,5S)-4-(2-methoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile has a molecular weight of 322.34 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4-(2-methoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile is sourced from PubChem (CID 7457215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).