3-(iminomethylidene)-6-(4-methoxyphenyl)-5-pyridin-1-ium-1-ylpiperidine-2,4-dione

C18H16N3O3+ — CID 176533761

IUPAC3-(iminomethylidene)-6-(4-methoxyphenyl)-5-pyridin-1-ium-1-ylpiperidine-2,4-dione
SMILESCOc1ccc(C2NC(=O)C(=C=N)C(=O)C2[n+]2ccccc2)cc1
InChIInChI=1S/C18H15N3O3/c1-24-13-7-5-12(6-8-13)15-16(21-9-3-2-4-10-21)17(22)14(11-19)18(23)20-15/h2-10,15-16,19H,1H3/p+1
InChIKeyGDAUALSBLFCRGK-UHFFFAOYSA-O
MW322.34 g/mol
LogP1.14
Rot. Bonds3

About 3-(iminomethylidene)-6-(4-methoxyphenyl)-5-pyridin-1-ium-1-ylpiperidine-2,4-dione

3-(iminomethylidene)-6-(4-methoxyphenyl)-5-pyridin-1-ium-1-ylpiperidine-2,4-dione (PubChem CID 176533761) has the molecular formula C18H16N3O3+ and a molecular weight of 322.34 g/mol. Its IUPAC name is 3-(iminomethylidene)-6-(4-methoxyphenyl)-5-pyridin-1-ium-1-ylpiperidine-2,4-dione.

Molecular Properties

Compound Name3-(iminomethylidene)-6-(4-methoxyphenyl)-5-pyridin-1-ium-1-ylpiperidine-2,4-dione
PubChem CID176533761
Molecular FormulaC18H16N3O3+
Molecular Weight322.34 g/mol
Exact Mass322.12
IUPAC Name3-(iminomethylidene)-6-(4-methoxyphenyl)-5-pyridin-1-ium-1-ylpiperidine-2,4-dione
SMILESCOc1ccc(C2NC(=O)C(=C=N)C(=O)C2[n+]2ccccc2)cc1
InChIInChI=1S/C18H15N3O3/c1-24-13-7-5-12(6-8-13)15-16(21-9-3-2-4-10-21)17(22)14(11-19)18(23)20-15/h2-10,15-16,19H,1H3/p+1
InChIKeyGDAUALSBLFCRGK-UHFFFAOYSA-O
XLogP1.14
TPSA83.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(5R,6R)-3-(iminomethylidene)-6-(4-methoxyphenyl)-5-pyridin-1-ium-1-ylpiperidine-2,4-dione
CID 176520740
4-hydroxy-2-(4-methoxyphenyl)-6-oxo-3-pyridin-1-ium-1-yl-2,3-dihydro-1H-pyridine-5-carbonitrile
CID 54693740
(3S,4S)-3-chloro-4-(4-methoxyphenyl)azetidin-2-one
CID 11171849
3-amino-4-(4-methoxyphenyl)azetidin-2-one
CID 82402822
2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 10107074
(2R,3R,5S,6S)-2,6-bis(4-methoxyphenyl)-3,5-diphenylpiperidin-4-one
CID 40806325
(4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522841
(3R,4S)-4-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 10379085
(4S,5R)-3-(iminomethylidene)-4-(1-methylpyridin-1-ium-3-yl)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522837
(2R,3R)-2-(4-methoxyphenyl)-3-methyl-2,3-dihydro-1H-pyridin-6-one
CID 10330960
4-amino-5-(4-methoxyphenyl)-3-methylpyrrolidin-2-one
CID 154983197
9-amino-2-(4-methoxyphenyl)-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 20577024

Frequently Asked Questions

What is the IUPAC name of 3-(iminomethylidene)-6-(4-methoxyphenyl)-5-pyridin-1-ium-1-ylpiperidine-2,4-dione?
The IUPAC name of 3-(iminomethylidene)-6-(4-methoxyphenyl)-5-pyridin-1-ium-1-ylpiperidine-2,4-dione (CID 176533761) is 3-(iminomethylidene)-6-(4-methoxyphenyl)-5-pyridin-1-ium-1-ylpiperidine-2,4-dione.
What is the SMILES notation for 3-(iminomethylidene)-6-(4-methoxyphenyl)-5-pyridin-1-ium-1-ylpiperidine-2,4-dione?
The canonical SMILES for 3-(iminomethylidene)-6-(4-methoxyphenyl)-5-pyridin-1-ium-1-ylpiperidine-2,4-dione is COc1ccc(C2NC(=O)C(=C=N)C(=O)C2[n+]2ccccc2)cc1.
What is the InChIKey of 3-(iminomethylidene)-6-(4-methoxyphenyl)-5-pyridin-1-ium-1-ylpiperidine-2,4-dione?
The InChIKey is GDAUALSBLFCRGK-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15N3O3/c1-24-13-7-5-12(6-8-13)15-16(21-9-3-2-4-10-21)17(22)14(11-19)18(23)20-15/h2-10,15-16,19H,1H3/p+1.
What are the key properties of 3-(iminomethylidene)-6-(4-methoxyphenyl)-5-pyridin-1-ium-1-ylpiperidine-2,4-dione?
3-(iminomethylidene)-6-(4-methoxyphenyl)-5-pyridin-1-ium-1-ylpiperidine-2,4-dione has a molecular weight of 322.34 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iminomethylidene)-6-(4-methoxyphenyl)-5-pyridin-1-ium-1-ylpiperidine-2,4-dione is sourced from PubChem (CID 176533761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).