ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-(3-methoxyphenyl)ethanone;2-(3-methoxyphenyl)-1,6-naphthyridine-4-carboxylic acid

C40H44N4O9 — CID 157358199

IUPACethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-(3-methoxyphenyl)ethanone;2-(3-methoxyphenyl)-1,6-naphthyridine-4-carboxylic acid
SMILESC.CCOC(=O)C(=O)c1cnccc1NC(=O)C(C)(C)C.COc1cccc(-c2cc(C(=O)O)c3cnccc3n2)c1.COc1cccc(C(C)=O)c1
InChIInChI=1S/C16H12N2O3.C14H18N2O4.C9H10O2.CH4/c1-21-11-4-2-3-10(7-11)15-8-12(16(19)20)13-9-17-6-5-14(13)18-15;1-5-20-12(18)11(17)9-8-15-7-6-10(9)16-13(19)14(2,3)4;1-7(10)8-4-3-5-9(6-8)11-2;/h2-9H,1H3,(H,19,20);6-8H,5H2,1-4H3,(H,15,16,19);3-6H,1-2H3;1H4
InChIKeyBIIIWSCSXMQDOT-UHFFFAOYSA-N
MW724.81 g/mol
LogP7.35
Rot. Bonds9

About ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-(3-methoxyphenyl)ethanone;2-(3-methoxyphenyl)-1,6-naphthyridine-4-carboxylic acid

ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-(3-methoxyphenyl)ethanone;2-(3-methoxyphenyl)-1,6-naphthyridine-4-carboxylic acid (PubChem CID 157358199) has the molecular formula C40H44N4O9 and a molecular weight of 724.81 g/mol. Its IUPAC name is ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-(3-methoxyphenyl)ethanone;2-(3-methoxyphenyl)-1,6-naphthyridine-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-(3-methoxyphenyl)ethanone;2-(3-methoxyphenyl)-1,6-naphthyridine-4-carboxylic acid
PubChem CID157358199
Molecular FormulaC40H44N4O9
Molecular Weight724.81 g/mol
Exact Mass724.31
IUPAC Nameethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-(3-methoxyphenyl)ethanone;2-(3-methoxyphenyl)-1,6-naphthyridine-4-carboxylic acid
SMILESC.CCOC(=O)C(=O)c1cnccc1NC(=O)C(C)(C)C.COc1cccc(-c2cc(C(=O)O)c3cnccc3n2)c1.COc1cccc(C(C)=O)c1
InChIInChI=1S/C16H12N2O3.C14H18N2O4.C9H10O2.CH4/c1-21-11-4-2-3-10(7-11)15-8-12(16(19)20)13-9-17-6-5-14(13)18-15;1-5-20-12(18)11(17)9-8-15-7-6-10(9)16-13(19)14(2,3)4;1-7(10)8-4-3-5-9(6-8)11-2;/h2-9H,1H3,(H,19,20);6-8H,5H2,1-4H3,(H,15,16,19);3-6H,1-2H3;1H4
InChIKeyBIIIWSCSXMQDOT-UHFFFAOYSA-N
XLogP7.35
TPSA183.97 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.81
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-(3-methoxyphenyl)ethanone;2-(3-methoxyphenyl)-1,6-naphthyridine-4-carboxylic acid with MolForge

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Related Compounds

ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-(4-fluorophenyl)ethanone;2-(4-fluorophenyl)-1,6-naphthyridine-4-carboxylic acid;methane
CID 157427656
ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-phenylethanone;2-phenyl-1,8-naphthyridine-4-carboxylic acid
CID 159084260
6-acetamido-2-(3-methoxyphenyl)quinoline-4-carboxylic acid
CID 18073446
methyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate
CID 176957322
2-(3-methoxyphenyl)-6-methyl-N-(pyridin-4-ylmethyl)quinoline-4-carboxamide
CID 42750052
4-ethoxy-N-(2-methoxy-5-methylphenyl)-2-(3-methoxyphenyl)quinoline-6-carboxamide
CID 46318892
N-(2-carbamoylphenyl)-4-ethoxy-2-(3-methoxyphenyl)quinoline-6-carboxamide
CID 46318898
4-(3-acetylphenyl)pyridine-3-carboxylic acid
CID 53229293
ethyl 2-(3-methoxyphenyl)-4-[2-(3-methylanilino)-2-oxoethoxy]quinoline-6-carboxylate
CID 46298739
2-(3-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 4744706
4-ethoxy-N,2-bis(3-methoxyphenyl)quinoline-6-carboxamide
CID 46318881
N-(2,5-dimethoxyphenyl)-4-ethoxy-2-(3-methoxyphenyl)quinoline-6-carboxamide
CID 46318861

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-(3-methoxyphenyl)ethanone;2-(3-methoxyphenyl)-1,6-naphthyridine-4-carboxylic acid?
The IUPAC name of ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-(3-methoxyphenyl)ethanone;2-(3-methoxyphenyl)-1,6-naphthyridine-4-carboxylic acid (CID 157358199) is ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-(3-methoxyphenyl)ethanone;2-(3-methoxyphenyl)-1,6-naphthyridine-4-carboxylic acid.
What is the SMILES notation for ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-(3-methoxyphenyl)ethanone;2-(3-methoxyphenyl)-1,6-naphthyridine-4-carboxylic acid?
The canonical SMILES for ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-(3-methoxyphenyl)ethanone;2-(3-methoxyphenyl)-1,6-naphthyridine-4-carboxylic acid is C.CCOC(=O)C(=O)c1cnccc1NC(=O)C(C)(C)C.COc1cccc(-c2cc(C(=O)O)c3cnccc3n2)c1.COc1cccc(C(C)=O)c1.
What is the InChIKey of ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-(3-methoxyphenyl)ethanone;2-(3-methoxyphenyl)-1,6-naphthyridine-4-carboxylic acid?
The InChIKey is BIIIWSCSXMQDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3.C14H18N2O4.C9H10O2.CH4/c1-21-11-4-2-3-10(7-11)15-8-12(16(19)20)13-9-17-6-5-14(13)18-15;1-5-20-12(18)11(17)9-8-15-7-6-10(9)16-13(19)14(2,3)4;1-7(10)8-4-3-5-9(6-8)11-2;/h2-9H,1H3,(H,19,20);6-8H,5H2,1-4H3,(H,15,16,19);3-6H,1-2H3;1H4.
What are the key properties of ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-(3-methoxyphenyl)ethanone;2-(3-methoxyphenyl)-1,6-naphthyridine-4-carboxylic acid?
ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-(3-methoxyphenyl)ethanone;2-(3-methoxyphenyl)-1,6-naphthyridine-4-carboxylic acid has a molecular weight of 724.81 g/mol, XLogP of 7.35, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-(3-methoxyphenyl)ethanone;2-(3-methoxyphenyl)-1,6-naphthyridine-4-carboxylic acid is sourced from PubChem (CID 157358199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).