[(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide

C17H13N3O2 — CID 14511741

IUPAC[(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
SMILES[N-]=C=C1C(=O)NC(=O)[C@@H]([n+]2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C17H13N3O2/c18-11-13-14(12-7-3-1-4-8-12)15(17(22)19-16(13)21)20-9-5-2-6-10-20/h1-10,14-15H,(H,19,21,22)/t14-,15+/m1/s1
InChIKeyRFNYUCVCQLVXEI-CABCVRRESA-N
MW291.31 g/mol
LogP1.12
Rot. Bonds2

About [(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide

[(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide (PubChem CID 14511741) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is [(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide.

Molecular Properties

Compound Name[(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
PubChem CID14511741
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name[(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
SMILES[N-]=C=C1C(=O)NC(=O)[C@@H]([n+]2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C17H13N3O2/c18-11-13-14(12-7-3-1-4-8-12)15(17(22)19-16(13)21)20-9-5-2-6-10-20/h1-10,14-15H,(H,19,21,22)/t14-,15+/m1/s1
InChIKeyRFNYUCVCQLVXEI-CABCVRRESA-N
XLogP1.12
TPSA72.35 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[(4S,5R)-2,6-dioxo-4-(4-phenoxyphenyl)-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
CID 87942732
[(4R,5S)-4-(2-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
CID 135001482
[4-(4-fluorophenyl)-6-oxo-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide
CID 135461591
(4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522841
(4S,5R)-3-(iminomethylidene)-4-(1-methylpyridin-1-ium-3-yl)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522837
(4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522839
(3R,4S)-4-(4-bromophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one
CID 176522848
2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile chloride
CID 90483158
(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,4S)-4-[4-(dimethylamino)phenyl]-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 7312985
(3R,4S)-3-bromo-4-phenylpyrrolidine-2,5-dione
CID 99563949
(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

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide?
The IUPAC name of [(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide (CID 14511741) is [(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide.
What is the SMILES notation for [(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide?
The canonical SMILES for [(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide is [N-]=C=C1C(=O)NC(=O)[C@@H]([n+]2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of [(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide?
The InChIKey is RFNYUCVCQLVXEI-CABCVRRESA-N. The full InChI is InChI=1S/C17H13N3O2/c18-11-13-14(12-7-3-1-4-8-12)15(17(22)19-16(13)21)20-9-5-2-6-10-20/h1-10,14-15H,(H,19,21,22)/t14-,15+/m1/s1.
What are the key properties of [(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide?
[(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide has a molecular weight of 291.31 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide is sourced from PubChem (CID 14511741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).