methyl 2-[5-[[3-ethyl-5-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate

C23H25N3O4 — CID 169214788

IUPACmethyl 2-[5-[[3-ethyl-5-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate
SMILESC=N/C=C(\C=C/C)c1cc(CC)cc(C(=O)Nc2ccc(=O)n(CC(=O)OC)c2)c1
InChIInChI=1S/C23H25N3O4/c1-5-7-17(13-24-3)18-10-16(6-2)11-19(12-18)23(29)25-20-8-9-21(27)26(14-20)15-22(28)30-4/h5,7-14H,3,6,15H2,1-2,4H3,(H,25,29)/b7-5-,17-13+
InChIKeyLIZUNUJMLIBOSM-YIXWMRGVSA-N
MW407.47 g/mol
LogP3.45
Rot. Bonds8

About methyl 2-[5-[[3-ethyl-5-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate

methyl 2-[5-[[3-ethyl-5-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate (PubChem CID 169214788) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 2-[5-[[3-ethyl-5-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[[3-ethyl-5-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate
PubChem CID169214788
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Namemethyl 2-[5-[[3-ethyl-5-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate
SMILESC=N/C=C(\C=C/C)c1cc(CC)cc(C(=O)Nc2ccc(=O)n(CC(=O)OC)c2)c1
InChIInChI=1S/C23H25N3O4/c1-5-7-17(13-24-3)18-10-16(6-2)11-19(12-18)23(29)25-20-8-9-21(27)26(14-20)15-22(28)30-4/h5,7-14H,3,6,15H2,1-2,4H3,(H,25,29)/b7-5-,17-13+
InChIKeyLIZUNUJMLIBOSM-YIXWMRGVSA-N
XLogP3.45
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 2-[5-[[3-ethyl-5-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate with MolForge

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Related Compounds

3,5-diamino-N-(6-oxo-1-propyl-3-pyridinyl)benzamide
CID 61103566
methyl 2-(5-methoxy-2-oxo-1-pyridinyl)acetate
CID 165131409
N-(3,4-dimethoxyphenyl)-1-[(4-ethylphenyl)methyl]-6-oxopyridine-3-carboxamide
CID 110382704
N-(1-ethyl-6-oxo-3-pyridinyl)-4-fluorobenzamide
CID 47254966
1-N,3-N,5-N-tris(3-ethylphenyl)benzene-1,3,5-tricarboxamide
CID 67992311
3-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)benzamide
CID 47255035
5-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-methylpyrrole-3-carboxamide
CID 146323461
ethyl 2-[5-[[3-[3-(cyclohexylmethylamino)propyl]-5-pyridin-3-ylbenzoyl]amino]-2-oxo-1-pyridinyl]acetate
CID 169214939
1-[(3-chlorophenyl)methyl]-N-(4-ethylphenyl)-6-oxopyridine-3-carboxamide
CID 26844080
N-(4-ethylphenyl)-1-(2-morpholin-4-ylethyl)-6-oxopyridine-3-carboxamide
CID 53040752
3-amino-N-(1-ethyl-6-oxo-3-pyridinyl)-5-fluoro-4-methylbenzamide
CID 61103547
1-[2-(4-ethylanilino)-2-oxoethyl]-N-methyl-6-oxopyridine-3-carboxamide
CID 47505343

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[3-ethyl-5-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-[[3-ethyl-5-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate (CID 169214788) is methyl 2-[5-[[3-ethyl-5-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-[[3-ethyl-5-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-[[3-ethyl-5-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate is C=N/C=C(\C=C/C)c1cc(CC)cc(C(=O)Nc2ccc(=O)n(CC(=O)OC)c2)c1.
What is the InChIKey of methyl 2-[5-[[3-ethyl-5-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate?
The InChIKey is LIZUNUJMLIBOSM-YIXWMRGVSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-5-7-17(13-24-3)18-10-16(6-2)11-19(12-18)23(29)25-20-8-9-21(27)26(14-20)15-22(28)30-4/h5,7-14H,3,6,15H2,1-2,4H3,(H,25,29)/b7-5-,17-13+.
What are the key properties of methyl 2-[5-[[3-ethyl-5-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate?
methyl 2-[5-[[3-ethyl-5-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate has a molecular weight of 407.47 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[[3-ethyl-5-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 169214788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).