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

C18H15N3O2 — CID 135001482

IUPAC[(4R,5S)-4-(2-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
SMILESCc1ccccc1[C@@H]1C(=C=[N-])C(=O)NC(=O)[C@H]1[n+]1ccccc1
InChIInChI=1S/C18H15N3O2/c1-12-7-3-4-8-13(12)15-14(11-19)17(22)20-18(23)16(15)21-9-5-2-6-10-21/h2-10,15-16H,1H3,(H,20,22,23)/t15-,16+/m1/s1
InChIKeyWHVXIZGXFGQRRD-CVEARBPZSA-N
MW305.34 g/mol
LogP1.43
Rot. Bonds2

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

[(4R,5S)-4-(2-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide (PubChem CID 135001482) has the molecular formula C18H15N3O2 and a molecular weight of 305.34 g/mol. Its IUPAC name is [(4R,5S)-4-(2-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide.

Molecular Properties

Compound Name[(4R,5S)-4-(2-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
PubChem CID135001482
Molecular FormulaC18H15N3O2
Molecular Weight305.34 g/mol
Exact Mass305.12
IUPAC Name[(4R,5S)-4-(2-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
SMILESCc1ccccc1[C@@H]1C(=C=[N-])C(=O)NC(=O)[C@H]1[n+]1ccccc1
InChIInChI=1S/C18H15N3O2/c1-12-7-3-4-8-13(12)15-14(11-19)17(22)20-18(23)16(15)21-9-5-2-6-10-21/h2-10,15-16H,1H3,(H,20,22,23)/t15-,16+/m1/s1
InChIKeyWHVXIZGXFGQRRD-CVEARBPZSA-N
XLogP1.43
TPSA72.35 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 51.43
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

[(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
CID 14511741
[(4S,5R)-2,6-dioxo-4-(4-phenoxyphenyl)-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
CID 87942732
(4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522839
[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
(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
3-(2-methylphenyl)-4-sulfanylidenepyrrolidine-2,5-dione
CID 21486134
(3R,4S,5S)-4-(2-methoxyphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile
CID 7457215
5-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 67931396
(3R,4S)-4-(4-bromophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one
CID 176522848
(3S,4R,5R)-4-(4-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidine-3-carbonitrile
CID 11881350

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4-(2-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide?
The IUPAC name of [(4R,5S)-4-(2-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide (CID 135001482) is [(4R,5S)-4-(2-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide.
What is the SMILES notation for [(4R,5S)-4-(2-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide?
The canonical SMILES for [(4R,5S)-4-(2-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide is Cc1ccccc1[C@@H]1C(=C=[N-])C(=O)NC(=O)[C@H]1[n+]1ccccc1.
What is the InChIKey of [(4R,5S)-4-(2-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide?
The InChIKey is WHVXIZGXFGQRRD-CVEARBPZSA-N. The full InChI is InChI=1S/C18H15N3O2/c1-12-7-3-4-8-13(12)15-14(11-19)17(22)20-18(23)16(15)21-9-5-2-6-10-21/h2-10,15-16H,1H3,(H,20,22,23)/t15-,16+/m1/s1.
What are the key properties of [(4R,5S)-4-(2-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide?
[(4R,5S)-4-(2-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide has a molecular weight of 305.34 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-4-(2-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide is sourced from PubChem (CID 135001482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).