3-[(4-chlorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide

C23H16ClN3O3 — CID 91445615

IUPAC3-[(4-chlorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide
SMILESO=C1Nc2ccc(C(=O)NCc3cccnc3)cc2C(=O)C1=Cc1ccc(Cl)cc1
InChIInChI=1S/C23H16ClN3O3/c24-17-6-3-14(4-7-17)10-19-21(28)18-11-16(5-8-20(18)27-23(19)30)22(29)26-13-15-2-1-9-25-12-15/h1-12H,13H2,(H,26,29)(H,27,30)
InChIKeyCEGHHZAYPIZLKB-UHFFFAOYSA-N
MW417.85 g/mol
LogP3.88
Rot. Bonds4

About 3-[(4-chlorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide

3-[(4-chlorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide (PubChem CID 91445615) has the molecular formula C23H16ClN3O3 and a molecular weight of 417.85 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide
PubChem CID91445615
Molecular FormulaC23H16ClN3O3
Molecular Weight417.85 g/mol
Exact Mass417.09
IUPAC Name3-[(4-chlorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide
SMILESO=C1Nc2ccc(C(=O)NCc3cccnc3)cc2C(=O)C1=Cc1ccc(Cl)cc1
InChIInChI=1S/C23H16ClN3O3/c24-17-6-3-14(4-7-17)10-19-21(28)18-11-16(5-8-20(18)27-23(19)30)22(29)26-13-15-2-1-9-25-12-15/h1-12H,13H2,(H,26,29)(H,27,30)
InChIKeyCEGHHZAYPIZLKB-UHFFFAOYSA-N
XLogP3.88
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chloro-3-fluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide
CID 91265313
3-[(3,4-difluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide
CID 91176462
(3E)-3-[(3,4-difluorophenyl)methylidene]-2,4-dioxo-N-(pyridin-4-ylmethyl)-1H-quinoline-6-carboxamide
CID 158555127
2-benzylidene-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 3629217
CID 169174856
CID 169174856
5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860871
(3Z)-N-benzyl-3-[(3,5-dibromo-4-methylphenyl)methylidene]-2-oxo-1H-indole-5-carboxamide
CID 59963991
3-N-[2-(4-chlorophenyl)ethyl]-5-N-(pyridin-3-ylmethyl)pyridine-3,5-dicarboxamide
CID 109106001
4-chloro-3-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)benzamide
CID 58791127
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-N-(pyridin-3-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 6023150
2-chloro-N-(pyridin-3-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 100787093
(E)-3-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 847396

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide?
The IUPAC name of 3-[(4-chlorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide (CID 91445615) is 3-[(4-chlorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide is O=C1Nc2ccc(C(=O)NCc3cccnc3)cc2C(=O)C1=Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide?
The InChIKey is CEGHHZAYPIZLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O3/c24-17-6-3-14(4-7-17)10-19-21(28)18-11-16(5-8-20(18)27-23(19)30)22(29)26-13-15-2-1-9-25-12-15/h1-12H,13H2,(H,26,29)(H,27,30).
What are the key properties of 3-[(4-chlorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide?
3-[(4-chlorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide has a molecular weight of 417.85 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylidene]-2,4-dioxo-N-(pyridin-3-ylmethyl)-1H-quinoline-6-carboxamide is sourced from PubChem (CID 91445615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).