ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-[3-[2-(1-hydroxypyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 4-oxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]-1,8-naphthyridine-3-carboxylate

C67H49N8O10+ — CID 160692055

IUPACethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-[3-[2-(1-hydroxypyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 4-oxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]-1,8-naphthyridine-3-carboxylate
SMILESC#Cc1cccc(-n2cc(C(=O)OCC)c(=O)c3cccnc32)c1.CCOC(=O)c1cn(-c2cccc(C#Cc3ccc[n+](O)c3)c2)c2ncccc2c1=O.CCOC(=O)c1cn(-c2cccc(C#Cc3cccnc3)c2)c2ncccc2c1=O
InChIInChI=1S/C24H18N3O4.C24H17N3O3.C19H14N2O3/c1-2-31-24(29)21-16-27(23-20(22(21)28)9-4-12-25-23)19-8-3-6-17(14-19)10-11-18-7-5-13-26(30)15-18;1-2-30-24(29)21-16-27(23-20(22(21)28)9-5-13-26-23)19-8-3-6-17(14-19)10-11-18-7-4-12-25-15-18;1-3-13-7-5-8-14(11-13)21-12-16(19(23)24-4-2)17(22)15-9-6-10-20-18(15)21/h3-9,12-16,30H,2H2,1H3;3-9,12-16H,2H2,1H3;1,5-12H,4H2,2H3/q+1;;
InChIKeyRPNMAADHPPKZSL-UHFFFAOYSA-N
MW1126.17 g/mol
LogP8.39
Rot. Bonds9

About ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-[3-[2-(1-hydroxypyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 4-oxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]-1,8-naphthyridine-3-carboxylate

ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-[3-[2-(1-hydroxypyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 4-oxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]-1,8-naphthyridine-3-carboxylate (PubChem CID 160692055) has the molecular formula C67H49N8O10+ and a molecular weight of 1126.17 g/mol. Its IUPAC name is ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-[3-[2-(1-hydroxypyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 4-oxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-[3-[2-(1-hydroxypyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 4-oxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]-1,8-naphthyridine-3-carboxylate
PubChem CID160692055
Molecular FormulaC67H49N8O10+
Molecular Weight1126.17 g/mol
Exact Mass1125.36
IUPAC Nameethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-[3-[2-(1-hydroxypyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 4-oxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]-1,8-naphthyridine-3-carboxylate
SMILESC#Cc1cccc(-n2cc(C(=O)OCC)c(=O)c3cccnc32)c1.CCOC(=O)c1cn(-c2cccc(C#Cc3ccc[n+](O)c3)c2)c2ncccc2c1=O.CCOC(=O)c1cn(-c2cccc(C#Cc3cccnc3)c2)c2ncccc2c1=O
InChIInChI=1S/C24H18N3O4.C24H17N3O3.C19H14N2O3/c1-2-31-24(29)21-16-27(23-20(22(21)28)9-4-12-25-23)19-8-3-6-17(14-19)10-11-18-7-5-13-26(30)15-18;1-2-30-24(29)21-16-27(23-20(22(21)28)9-5-13-26-23)19-8-3-6-17(14-19)10-11-18-7-4-12-25-15-18;1-3-13-7-5-8-14(11-13)21-12-16(19(23)24-4-2)17(22)15-9-6-10-20-18(15)21/h3-9,12-16,30H,2H2,1H3;3-9,12-16H,2H2,1H3;1,5-12H,4H2,2H3/q+1;;
InChIKeyRPNMAADHPPKZSL-UHFFFAOYSA-N
XLogP8.39
TPSA220.57 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.17
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-[3-[2-(1-hydroxypyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 4-oxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]-1,8-naphthyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 11659719
ethyl 4-oxo-1-pyridin-3-yl-1,8-naphthyridine-3-carboxylate
CID 12972530
N-cyclopropyl-4-oxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]-1,8-naphthyridine-3-carboxamide
CID 10136016
ethyl 4-oxo-1-quinolin-8-yl-1,8-naphthyridine-3-carboxylate
CID 70014598
1-[3-[2-(1-oxidopyridin-1-ium-4-yl)ethynyl]phenyl]-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide
CID 10180698
N-methyl-4-oxo-1-[3-[2-(1,2,5-thiadiazol-3-yl)ethynyl]phenyl]-1,8-naphthyridine-3-carboxamide
CID 10362759
N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)phenyl]-4-oxo-1,8-naphthyridine-3-carboxamide
CID 91318440
ethyl 4-[3-[3-(cyclopropylcarbamoyl)-4-oxo-1,8-naphthyridin-1-yl]phenyl]benzoate
CID 69158388
1-[3-[1-hydroxy-6-(2-hydroxypropan-2-yl)pyridin-1-ium-3-yl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 20805066
ethyl 1-(4-aminocyclohexyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 70240562
1-(3-bromophenyl)-4-oxo-N-propan-2-yl-1,8-naphthyridine-3-carboxamide
CID 12991318
diethyl 3-(2-pyridin-3-ylethynyl)-1H-pyrrole-2,4-dicarboxylate
CID 156784115

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-[3-[2-(1-hydroxypyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 4-oxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]-1,8-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-[3-[2-(1-hydroxypyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 4-oxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]-1,8-naphthyridine-3-carboxylate (CID 160692055) is ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-[3-[2-(1-hydroxypyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 4-oxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-[3-[2-(1-hydroxypyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 4-oxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-[3-[2-(1-hydroxypyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 4-oxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]-1,8-naphthyridine-3-carboxylate is C#Cc1cccc(-n2cc(C(=O)OCC)c(=O)c3cccnc32)c1.CCOC(=O)c1cn(-c2cccc(C#Cc3ccc[n+](O)c3)c2)c2ncccc2c1=O.CCOC(=O)c1cn(-c2cccc(C#Cc3cccnc3)c2)c2ncccc2c1=O.
What is the InChIKey of ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-[3-[2-(1-hydroxypyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 4-oxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]-1,8-naphthyridine-3-carboxylate?
The InChIKey is RPNMAADHPPKZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N3O4.C24H17N3O3.C19H14N2O3/c1-2-31-24(29)21-16-27(23-20(22(21)28)9-4-12-25-23)19-8-3-6-17(14-19)10-11-18-7-5-13-26(30)15-18;1-2-30-24(29)21-16-27(23-20(22(21)28)9-5-13-26-23)19-8-3-6-17(14-19)10-11-18-7-4-12-25-15-18;1-3-13-7-5-8-14(11-13)21-12-16(19(23)24-4-2)17(22)15-9-6-10-20-18(15)21/h3-9,12-16,30H,2H2,1H3;3-9,12-16H,2H2,1H3;1,5-12H,4H2,2H3/q+1;;.
What are the key properties of ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-[3-[2-(1-hydroxypyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 4-oxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]-1,8-naphthyridine-3-carboxylate?
ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-[3-[2-(1-hydroxypyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 4-oxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]-1,8-naphthyridine-3-carboxylate has a molecular weight of 1126.17 g/mol, XLogP of 8.39, 9 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-ethynylphenyl)-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-[3-[2-(1-hydroxypyridin-1-ium-3-yl)ethynyl]phenyl]-4-oxo-1,8-naphthyridine-3-carboxylate;ethyl 4-oxo-1-[3-(2-pyridin-3-ylethynyl)phenyl]-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 160692055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).