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

C18H16N3O2+ — CID 11881350

IUPAC(3S,4R,5R)-4-(4-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile
SMILESCc1ccc([C@H]2[C@@H](C#N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)cc1
InChIInChI=1S/C18H15N3O2/c1-12-5-7-13(8-6-12)15-14(11-19)17(22)20-18(23)16(15)21-9-3-2-4-10-21/h2-10,14-16H,1H3/p+1/t14-,15+,16-/m1/s1
InChIKeyBRCBDFVVQDFCLW-OWCLPIDISA-O
MW306.35 g/mol
LogP1.40
Rot. Bonds2

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

(3S,4R,5R)-4-(4-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile (PubChem CID 11881350) has the molecular formula C18H16N3O2+ and a molecular weight of 306.35 g/mol. Its IUPAC name is (3S,4R,5R)-4-(4-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4R,5R)-4-(4-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile
PubChem CID11881350
Molecular FormulaC18H16N3O2+
Molecular Weight306.35 g/mol
Exact Mass306.12
IUPAC Name(3S,4R,5R)-4-(4-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile
SMILESCc1ccc([C@H]2[C@@H](C#N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)cc1
InChIInChI=1S/C18H15N3O2/c1-12-5-7-13(8-6-12)15-14(11-19)17(22)20-18(23)16(15)21-9-3-2-4-10-21/h2-10,14-16H,1H3/p+1/t14-,15+,16-/m1/s1
InChIKeyBRCBDFVVQDFCLW-OWCLPIDISA-O
XLogP1.40
TPSA73.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile chloride
CID 90483158
(3R,4S,5S)-4-(2-methoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile
CID 7457215
(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
4-(2-fluorophenyl)-2,6-dioxopiperidine-3,5-dicarbonitrile
CID 22621516
(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)-5,5-dimethyl-2,6-dioxo-4-phenylpiperidine-3-carbonitrile
CID 7347371
(3S,4R,5S,6R)-4-(4-chlorophenyl)-6-hydroxy-6-methyl-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidine-3-carbonitrile
CID 7784172
(4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522841
4-(4-chlorophenyl)-8-methyl-2-oxo-3,4,4a,5,6,7-hexahydro-1H-quinoline-3-carbonitrile
CID 57498398
[(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
CID 14511741
[4-(4-fluorophenyl)-6-oxo-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide
CID 135461591

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-4-(4-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile?
The IUPAC name of (3S,4R,5R)-4-(4-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile (CID 11881350) is (3S,4R,5R)-4-(4-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile.
What is the SMILES notation for (3S,4R,5R)-4-(4-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile?
The canonical SMILES for (3S,4R,5R)-4-(4-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile is Cc1ccc([C@H]2[C@@H](C#N)C(=O)NC(=O)[C@@H]2[n+]2ccccc2)cc1.
What is the InChIKey of (3S,4R,5R)-4-(4-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile?
The InChIKey is BRCBDFVVQDFCLW-OWCLPIDISA-O. The full InChI is InChI=1S/C18H15N3O2/c1-12-5-7-13(8-6-12)15-14(11-19)17(22)20-18(23)16(15)21-9-3-2-4-10-21/h2-10,14-16H,1H3/p+1/t14-,15+,16-/m1/s1.
What are the key properties of (3S,4R,5R)-4-(4-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile?
(3S,4R,5R)-4-(4-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile has a molecular weight of 306.35 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4-(4-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile is sourced from PubChem (CID 11881350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).