ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-pyridin-2-ylethanone;2-pyridin-2-yl-1,8-naphthyridine-4-carboxylic acid

C36H38N6O7 — CID 157302862

IUPACethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-pyridin-2-ylethanone;2-pyridin-2-yl-1,8-naphthyridine-4-carboxylic acid
SMILESC.CC(=O)c1ccccn1.CCOC(=O)C(=O)c1cccnc1NC(=O)C(C)(C)C.O=C(O)c1cc(-c2ccccn2)nc2ncccc12
InChIInChI=1S/C14H9N3O2.C14H18N2O4.C7H7NO.CH4/c18-14(19)10-8-12(11-5-1-2-6-15-11)17-13-9(10)4-3-7-16-13;1-5-20-12(18)10(17)9-7-6-8-15-11(9)16-13(19)14(2,3)4;1-6(9)7-4-2-3-5-8-7;/h1-8H,(H,18,19);6-8H,5H2,1-4H3,(H,15,16,19);2-5H,1H3;1H4
InChIKeyBCCKFKJQTAGMHX-UHFFFAOYSA-N
MW666.74 g/mol
LogP6.12
Rot. Bonds7

About ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-pyridin-2-ylethanone;2-pyridin-2-yl-1,8-naphthyridine-4-carboxylic acid

ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-pyridin-2-ylethanone;2-pyridin-2-yl-1,8-naphthyridine-4-carboxylic acid (PubChem CID 157302862) has the molecular formula C36H38N6O7 and a molecular weight of 666.74 g/mol. Its IUPAC name is ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-pyridin-2-ylethanone;2-pyridin-2-yl-1,8-naphthyridine-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-pyridin-2-ylethanone;2-pyridin-2-yl-1,8-naphthyridine-4-carboxylic acid
PubChem CID157302862
Molecular FormulaC36H38N6O7
Molecular Weight666.74 g/mol
Exact Mass666.28
IUPAC Nameethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-pyridin-2-ylethanone;2-pyridin-2-yl-1,8-naphthyridine-4-carboxylic acid
SMILESC.CC(=O)c1ccccn1.CCOC(=O)C(=O)c1cccnc1NC(=O)C(C)(C)C.O=C(O)c1cc(-c2ccccn2)nc2ncccc12
InChIInChI=1S/C14H9N3O2.C14H18N2O4.C7H7NO.CH4/c18-14(19)10-8-12(11-5-1-2-6-15-11)17-13-9(10)4-3-7-16-13;1-5-20-12(18)10(17)9-7-6-8-15-11(9)16-13(19)14(2,3)4;1-6(9)7-4-2-3-5-8-7;/h1-8H,(H,18,19);6-8H,5H2,1-4H3,(H,15,16,19);2-5H,1H3;1H4
InChIKeyBCCKFKJQTAGMHX-UHFFFAOYSA-N
XLogP6.12
TPSA191.29 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.74
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-pyridin-2-ylethanone;2-pyridin-2-yl-1,8-naphthyridine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-1-[2-[[2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 90691557
[(3R)-1-[2-[[2-(trifluoromethyl)-1,8-naphthyridine-3-carbonyl]amino]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate hexafluorophosphate
CID 145725208
2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 13883246
9-[2-[(9-Carboxy-4-methyl-5,6,8,9-tetrahydro-1,10-phenanthrolin-2-yl)carbamoyl]-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]pyrimidin-9a-id-8-yl]-8-methyl-5,6-dihydropyrido[2,3-b][1,10]phenanthroline-2-carboxylic acid
CID 21306209
3-Methyl-4-(2-morpholino-5-(pyrimidin-5-yl)pyridin-4-ylamino)-2-(pyridin-2-yl)quinoline-8-carboxylic acid
CID 66632293
2-Methyl-1,8-naphthyridine-3-carboxylic acid;(3-phenylphenyl)methyl 2-methyl-1,8-naphthyridine-3-carboxylate
CID 66632802
2-(1-(Tert-butoxy-carbonylamino)ethyl)-3-(pyridin-2-yl)-1,8-naphthyridine-4-carboxylic acid
CID 67984489
[[2-[4-methyl-4-[methyl(sulfanyl)amino]-5-oxo-1H-imidazol-2-yl]-1,8-naphthyridine-3-carbonyl]oxyamino] 2-[4-methyl-4-[methyl(sulfanyl)amino]-5-oxo-1H-imidazol-2-yl]-1,8-naphthyridine-3-carboxylate
CID 88164337
2-amino-N-propylacetamide;2-aminopyridine-3-carbaldehyde;bis(2-butyl-1,8-naphthyridine);7-butyl-1,2,3,4-tetrahydro-1,8-naphthyridine;hexan-2-one;methane;N-[2-oxo-2-(propylamino)ethyl]-4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanamide;propan-1-amine;N-propylpropanamide;4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoic acid;3-[[2-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]acetyl]amino]propanoic acid;trihydrochloride
CID 157068497
2-aminopyridine-3-carbaldehyde;ethyl (3S)-3-amino-3-pyridin-3-ylpropanoate;ethyl (3S)-3-pyridin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoate;methane;methyl 5-(1,8-naphthyridin-2-yl)pentanoate;methyl 6-oxoheptanoate;methyl 5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoate;6-oxoheptanoic acid;(3S)-3-pyridin-3-yl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid;5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoic acid;dihydrochloride
CID 157437435
1-(3-Chlorophenyl)ethanone;2-(3-chlorophenyl)-1,8-naphthyridine-4-carboxylic acid;ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane
CID 157732158
tert-butyl N-[1-[4-(methylcarbamoyl)-3-phenyl-1,8-naphthyridin-2-yl]ethyl]carbamate;2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3-phenyl-1,8-naphthyridine-4-carboxylic acid
CID 157739353

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-pyridin-2-ylethanone;2-pyridin-2-yl-1,8-naphthyridine-4-carboxylic acid?
The IUPAC name of ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-pyridin-2-ylethanone;2-pyridin-2-yl-1,8-naphthyridine-4-carboxylic acid (CID 157302862) is ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-pyridin-2-ylethanone;2-pyridin-2-yl-1,8-naphthyridine-4-carboxylic acid.
What is the SMILES notation for ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-pyridin-2-ylethanone;2-pyridin-2-yl-1,8-naphthyridine-4-carboxylic acid?
The canonical SMILES for ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-pyridin-2-ylethanone;2-pyridin-2-yl-1,8-naphthyridine-4-carboxylic acid is C.CC(=O)c1ccccn1.CCOC(=O)C(=O)c1cccnc1NC(=O)C(C)(C)C.O=C(O)c1cc(-c2ccccn2)nc2ncccc12.
What is the InChIKey of ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-pyridin-2-ylethanone;2-pyridin-2-yl-1,8-naphthyridine-4-carboxylic acid?
The InChIKey is BCCKFKJQTAGMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O2.C14H18N2O4.C7H7NO.CH4/c18-14(19)10-8-12(11-5-1-2-6-15-11)17-13-9(10)4-3-7-16-13;1-5-20-12(18)10(17)9-7-6-8-15-11(9)16-13(19)14(2,3)4;1-6(9)7-4-2-3-5-8-7;/h1-8H,(H,18,19);6-8H,5H2,1-4H3,(H,15,16,19);2-5H,1H3;1H4.
What are the key properties of ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-pyridin-2-ylethanone;2-pyridin-2-yl-1,8-naphthyridine-4-carboxylic acid?
ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-pyridin-2-ylethanone;2-pyridin-2-yl-1,8-naphthyridine-4-carboxylic acid has a molecular weight of 666.74 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,2-dimethylpropanoylamino)-3-pyridinyl]-2-oxoacetate;methane;1-pyridin-2-ylethanone;2-pyridin-2-yl-1,8-naphthyridine-4-carboxylic acid is sourced from PubChem (CID 157302862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).