methyl 1,6-naphthyridine-2-carboxylate;methyl 6-oxido-1,6-naphthyridin-6-ium-2-carboxylate;methyl 5-oxo-6H-1,6-naphthyridine-2-carboxylate;5-oxo-6H-1,6-naphthyridine-2-carboxylic acid;hydrate

C39H32N8O12 — CID 159117999

IUPACmethyl 1,6-naphthyridine-2-carboxylate;methyl 6-oxido-1,6-naphthyridin-6-ium-2-carboxylate;methyl 5-oxo-6H-1,6-naphthyridine-2-carboxylate;5-oxo-6H-1,6-naphthyridine-2-carboxylic acid;hydrate
SMILESCOC(=O)c1ccc2c(=O)[nH]ccc2n1.COC(=O)c1ccc2c[n+]([O-])ccc2n1.COC(=O)c1ccc2cnccc2n1.O.O=C(O)c1ccc2c(=O)[nH]ccc2n1
InChIInChI=1S/2C10H8N2O3.C10H8N2O2.C9H6N2O3.H2O/c1-15-10(13)9-3-2-7-6-12(14)5-4-8(7)11-9;1-15-10(14)8-3-2-6-7(12-8)4-5-11-9(6)13;1-14-10(13)9-3-2-7-6-11-5-4-8(7)12-9;12-8-5-1-2-7(9(13)14)11-6(5)3-4-10-8;/h2-6H,1H3;2-5H,1H3,(H,11,13);2-6H,1H3;1-4H,(H,10,12)(H,13,14);1H2
InChIKeyIJUJMOQNUGLLOU-UHFFFAOYSA-N
MW804.73 g/mol
LogP2.58
Rot. Bonds4

About methyl 1,6-naphthyridine-2-carboxylate;methyl 6-oxido-1,6-naphthyridin-6-ium-2-carboxylate;methyl 5-oxo-6H-1,6-naphthyridine-2-carboxylate;5-oxo-6H-1,6-naphthyridine-2-carboxylic acid;hydrate

methyl 1,6-naphthyridine-2-carboxylate;methyl 6-oxido-1,6-naphthyridin-6-ium-2-carboxylate;methyl 5-oxo-6H-1,6-naphthyridine-2-carboxylate;5-oxo-6H-1,6-naphthyridine-2-carboxylic acid;hydrate (PubChem CID 159117999) has the molecular formula C39H32N8O12 and a molecular weight of 804.73 g/mol. Its IUPAC name is methyl 1,6-naphthyridine-2-carboxylate;methyl 6-oxido-1,6-naphthyridin-6-ium-2-carboxylate;methyl 5-oxo-6H-1,6-naphthyridine-2-carboxylate;5-oxo-6H-1,6-naphthyridine-2-carboxylic acid;hydrate.

Molecular Properties

Compound Namemethyl 1,6-naphthyridine-2-carboxylate;methyl 6-oxido-1,6-naphthyridin-6-ium-2-carboxylate;methyl 5-oxo-6H-1,6-naphthyridine-2-carboxylate;5-oxo-6H-1,6-naphthyridine-2-carboxylic acid;hydrate
PubChem CID159117999
Molecular FormulaC39H32N8O12
Molecular Weight804.73 g/mol
Exact Mass804.21
IUPAC Namemethyl 1,6-naphthyridine-2-carboxylate;methyl 6-oxido-1,6-naphthyridin-6-ium-2-carboxylate;methyl 5-oxo-6H-1,6-naphthyridine-2-carboxylate;5-oxo-6H-1,6-naphthyridine-2-carboxylic acid;hydrate
SMILESCOC(=O)c1ccc2c(=O)[nH]ccc2n1.COC(=O)c1ccc2c[n+]([O-])ccc2n1.COC(=O)c1ccc2cnccc2n1.O.O=C(O)c1ccc2c(=O)[nH]ccc2n1
InChIInChI=1S/2C10H8N2O3.C10H8N2O2.C9H6N2O3.H2O/c1-15-10(13)9-3-2-7-6-12(14)5-4-8(7)11-9;1-15-10(14)8-3-2-6-7(12-8)4-5-11-9(6)13;1-14-10(13)9-3-2-7-6-11-5-4-8(7)12-9;12-8-5-1-2-7(9(13)14)11-6(5)3-4-10-8;/h2-6H,1H3;2-5H,1H3,(H,11,13);2-6H,1H3;1-4H,(H,10,12)(H,13,14);1H2
InChIKeyIJUJMOQNUGLLOU-UHFFFAOYSA-N
XLogP2.58
TPSA304.81 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.73
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 1,6-naphthyridine-2-carboxylate;methyl 6-oxido-1,6-naphthyridin-6-ium-2-carboxylate;methyl 5-oxo-6H-1,6-naphthyridine-2-carboxylate;5-oxo-6H-1,6-naphthyridine-2-carboxylic acid;hydrate with MolForge

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Related Compounds

(5S)-5-fluoro-N-[[2-[6-[(1R)-1-hydroxyethyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-5-methyl-6,8-dihydropyrano[3,4-b]pyridine-3-carboxamide
CID 168723466
N-cyclohexyl-N-methyl-1,6-naphthyridine-2-carboxamide;1,6-naphthyridine-2-carboxylic acid
CID 69986290
Methyl 5-[4-anilino-3-(methylcarbamoyl)quinolin-6-yl]pyridine-2-carboxylate
CID 153543152
1-[5-(4-Chloro-1,6-naphthyridin-2-yl)-2-pyridinyl]-2-(1-methylpiperidin-4-yl)ethanone;methyl 5-(4-chloro-1,6-naphthyridin-2-yl)pyridine-2-carboxylate;2-(1-methylpiperidin-4-yl)-1-[5-[4-(3-piperidin-1-ylpropylamino)-1,6-naphthyridin-2-yl]-2-pyridinyl]ethanone;3-piperidin-1-ylpropan-1-amine;trimethylalumane
CID 157103186
5-Methylpyridine-2-carboxylic acid;bis(5-methylpyridine-3-carboxylic acid);piperidin-4-yl 5-methylpyridine-3-carboxylate
CID 157412362
ethyl 4-methylquinoline-3-carboxylate;ethyl 4-phenylquinoline-3-carboxylate;N-methoxy-N-methyl-4-phenylquinoline-3-carboxamide;4-phenylquinoline-3-carboxylic acid;1-(4-phenylquinolin-3-yl)ethanone;(E)-1-(4-phenylquinolin-3-yl)-3-pyridin-2-ylprop-2-en-1-one;pyridine-2-carbaldehyde
CID 157784633
5-Carbamoyl-3-chloropyridine-2-carboxylic acid;tetrakis(carbon dioxide);3-chloro-5-ethylpyridine-2-carboxylic acid;3-chloro-5-isocyanopyridine-2-carboxylic acid;ethyl 5-ethyl-1-oxidopyridin-1-ium-2-carboxylate;ethyl 5-ethylpyridine-2-carboxylate;5-ethyl-1-oxidopyridin-1-ium-2-carboxylic acid
CID 157812732
Octakis(carbon dioxide);ethyl 5-ethylpyridine-2-carboxylate;ethyl 6-ethylpyridine-2-carboxylate;bis(ethyl pyridine-2-carboxylate);5-ethylpyridine-2-carboxylic acid;methyl 6-methylpyridine-2-carboxylate;methyl pyridine-2-carboxylate;pyridine-2-carboxylic acid
CID 158237161
bis(4-benzamido-N-hydroxypyridine-2-carboxamide);methyl 4-aminopyridine-2-carboxylate;methyl 4-benzamidopyridine-2-carboxylate
CID 158702726
5-O-tert-butyl 2-O-methyl pyridine-2,5-dicarboxylate;tert-butyl 6-(morpholine-4-carbonyl)pyridine-3-carboxylate;6-methoxycarbonylpyridine-3-carboxylic acid;morpholine;6-(morpholine-4-carbonyl)pyridine-3-carboxylic acid
CID 159412526
Ethyl 4-[3-(dimethylamino)propylamino]-6,8-dimethylquinoline-3-carboxylate;ethyl 6-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate;ethyl 8-methyl-4-(3-morpholin-4-ylpropylamino)quinoline-3-carboxylate
CID 159735531
4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-methylbenzamide;4-N-hydroxy-1-N-methylbenzene-1,4-dicarboxamide;methanamine;methyl 4-(methylcarbamoyl)benzoate;methyl (E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoate;quinoline
CID 160073707

Frequently Asked Questions

What is the IUPAC name of methyl 1,6-naphthyridine-2-carboxylate;methyl 6-oxido-1,6-naphthyridin-6-ium-2-carboxylate;methyl 5-oxo-6H-1,6-naphthyridine-2-carboxylate;5-oxo-6H-1,6-naphthyridine-2-carboxylic acid;hydrate?
The IUPAC name of methyl 1,6-naphthyridine-2-carboxylate;methyl 6-oxido-1,6-naphthyridin-6-ium-2-carboxylate;methyl 5-oxo-6H-1,6-naphthyridine-2-carboxylate;5-oxo-6H-1,6-naphthyridine-2-carboxylic acid;hydrate (CID 159117999) is methyl 1,6-naphthyridine-2-carboxylate;methyl 6-oxido-1,6-naphthyridin-6-ium-2-carboxylate;methyl 5-oxo-6H-1,6-naphthyridine-2-carboxylate;5-oxo-6H-1,6-naphthyridine-2-carboxylic acid;hydrate.
What is the SMILES notation for methyl 1,6-naphthyridine-2-carboxylate;methyl 6-oxido-1,6-naphthyridin-6-ium-2-carboxylate;methyl 5-oxo-6H-1,6-naphthyridine-2-carboxylate;5-oxo-6H-1,6-naphthyridine-2-carboxylic acid;hydrate?
The canonical SMILES for methyl 1,6-naphthyridine-2-carboxylate;methyl 6-oxido-1,6-naphthyridin-6-ium-2-carboxylate;methyl 5-oxo-6H-1,6-naphthyridine-2-carboxylate;5-oxo-6H-1,6-naphthyridine-2-carboxylic acid;hydrate is COC(=O)c1ccc2c(=O)[nH]ccc2n1.COC(=O)c1ccc2c[n+]([O-])ccc2n1.COC(=O)c1ccc2cnccc2n1.O.O=C(O)c1ccc2c(=O)[nH]ccc2n1.
What is the InChIKey of methyl 1,6-naphthyridine-2-carboxylate;methyl 6-oxido-1,6-naphthyridin-6-ium-2-carboxylate;methyl 5-oxo-6H-1,6-naphthyridine-2-carboxylate;5-oxo-6H-1,6-naphthyridine-2-carboxylic acid;hydrate?
The InChIKey is IJUJMOQNUGLLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8N2O3.C10H8N2O2.C9H6N2O3.H2O/c1-15-10(13)9-3-2-7-6-12(14)5-4-8(7)11-9;1-15-10(14)8-3-2-6-7(12-8)4-5-11-9(6)13;1-14-10(13)9-3-2-7-6-11-5-4-8(7)12-9;12-8-5-1-2-7(9(13)14)11-6(5)3-4-10-8;/h2-6H,1H3;2-5H,1H3,(H,11,13);2-6H,1H3;1-4H,(H,10,12)(H,13,14);1H2.
What are the key properties of methyl 1,6-naphthyridine-2-carboxylate;methyl 6-oxido-1,6-naphthyridin-6-ium-2-carboxylate;methyl 5-oxo-6H-1,6-naphthyridine-2-carboxylate;5-oxo-6H-1,6-naphthyridine-2-carboxylic acid;hydrate?
methyl 1,6-naphthyridine-2-carboxylate;methyl 6-oxido-1,6-naphthyridin-6-ium-2-carboxylate;methyl 5-oxo-6H-1,6-naphthyridine-2-carboxylate;5-oxo-6H-1,6-naphthyridine-2-carboxylic acid;hydrate has a molecular weight of 804.73 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,6-naphthyridine-2-carboxylate;methyl 6-oxido-1,6-naphthyridin-6-ium-2-carboxylate;methyl 5-oxo-6H-1,6-naphthyridine-2-carboxylate;5-oxo-6H-1,6-naphthyridine-2-carboxylic acid;hydrate is sourced from PubChem (CID 159117999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).