ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-phenylethanone;2-phenyl-1,8-naphthyridine-4-carboxylic acid

C37H36N4O7 — CID 159084260

IUPACethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-phenylethanone;2-phenyl-1,8-naphthyridine-4-carboxylic acid
SMILESCC(=O)c1ccccc1.CCOC(=O)C(=O)c1cccnc1NC(=O)C(C)(C)C.O=C(O)c1cc(-c2ccccc2)nc2ncccc12
InChIInChI=1S/C15H10N2O2.C14H18N2O4.C8H8O/c18-15(19)12-9-13(10-5-2-1-3-6-10)17-14-11(12)7-4-8-16-14;1-5-20-12(18)10(17)9-7-6-8-15-11(9)16-13(19)14(2,3)4;1-7(9)8-5-3-2-4-6-8/h1-9H,(H,18,19);6-8H,5H2,1-4H3,(H,15,16,19);2-6H,1H3
InChIKeyKBFXSAADBFHWGC-UHFFFAOYSA-N
MW648.72 g/mol
LogP6.70
Rot. Bonds7

About ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-phenylethanone;2-phenyl-1,8-naphthyridine-4-carboxylic acid

ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-phenylethanone;2-phenyl-1,8-naphthyridine-4-carboxylic acid (PubChem CID 159084260) has the molecular formula C37H36N4O7 and a molecular weight of 648.72 g/mol. Its IUPAC name is ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-phenylethanone;2-phenyl-1,8-naphthyridine-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-phenylethanone;2-phenyl-1,8-naphthyridine-4-carboxylic acid
PubChem CID159084260
Molecular FormulaC37H36N4O7
Molecular Weight648.72 g/mol
Exact Mass648.26
IUPAC Nameethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-phenylethanone;2-phenyl-1,8-naphthyridine-4-carboxylic acid
SMILESCC(=O)c1ccccc1.CCOC(=O)C(=O)c1cccnc1NC(=O)C(C)(C)C.O=C(O)c1cc(-c2ccccc2)nc2ncccc12
InChIInChI=1S/C15H10N2O2.C14H18N2O4.C8H8O/c18-15(19)12-9-13(10-5-2-1-3-6-10)17-14-11(12)7-4-8-16-14;1-5-20-12(18)10(17)9-7-6-8-15-11(9)16-13(19)14(2,3)4;1-7(9)8-5-3-2-4-6-8/h1-9H,(H,18,19);6-8H,5H2,1-4H3,(H,15,16,19);2-6H,1H3
InChIKeyKBFXSAADBFHWGC-UHFFFAOYSA-N
XLogP6.70
TPSA165.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.72
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)-1,8-naphthyridine-4-carboxylic acid
CID 70910197
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
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
N-isoquinolin-1-yl-2,2-dimethylpropanamide
CID 598735
3-[(3-ethoxycarbonyl-2-pyridinyl)amino]benzoic acid
CID 43358939
2-(4-ethoxyphenyl)-N-(3-methyl-2-pyridinyl)quinoline-4-carboxamide
CID 1358364
2,2-dimethyl-N-(3-methyl-2-pyridinyl)propanamide
CID 1479965
2-(4-ethoxyphenyl)-N-(3-oxopropyl)-1,8-naphthyridine-4-carboxamide
CID 176957412
N-[1-(2,4-dichlorophenyl)ethyl]-2-phenyl-1,8-naphthyridine-4-carboxamide
CID 140502926
ethyl 2-(8-benzamidoquinolin-5-yl)-2,2-difluoroacetate
CID 132600265
N-[4-[2-[4-(2,2-dimethylpropanoylamino)phenyl]-6-phenylpyrimidin-4-yl]phenyl]-2,2-dimethylpropanamide
CID 23856573
1-[4-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]ethanone
CID 164780913

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-phenylethanone;2-phenyl-1,8-naphthyridine-4-carboxylic acid?
The IUPAC name of ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-phenylethanone;2-phenyl-1,8-naphthyridine-4-carboxylic acid (CID 159084260) is ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-phenylethanone;2-phenyl-1,8-naphthyridine-4-carboxylic acid.
What is the SMILES notation for ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-phenylethanone;2-phenyl-1,8-naphthyridine-4-carboxylic acid?
The canonical SMILES for ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-phenylethanone;2-phenyl-1,8-naphthyridine-4-carboxylic acid is CC(=O)c1ccccc1.CCOC(=O)C(=O)c1cccnc1NC(=O)C(C)(C)C.O=C(O)c1cc(-c2ccccc2)nc2ncccc12.
What is the InChIKey of ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-phenylethanone;2-phenyl-1,8-naphthyridine-4-carboxylic acid?
The InChIKey is KBFXSAADBFHWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2.C14H18N2O4.C8H8O/c18-15(19)12-9-13(10-5-2-1-3-6-10)17-14-11(12)7-4-8-16-14;1-5-20-12(18)10(17)9-7-6-8-15-11(9)16-13(19)14(2,3)4;1-7(9)8-5-3-2-4-6-8/h1-9H,(H,18,19);6-8H,5H2,1-4H3,(H,15,16,19);2-6H,1H3.
What are the key properties of ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-phenylethanone;2-phenyl-1,8-naphthyridine-4-carboxylic acid?
ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-phenylethanone;2-phenyl-1,8-naphthyridine-4-carboxylic acid has a molecular weight of 648.72 g/mol, XLogP of 6.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;1-phenylethanone;2-phenyl-1,8-naphthyridine-4-carboxylic acid is sourced from PubChem (CID 159084260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).