6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylic acid;ethyl 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylate;methane;phosphane

C25H29Cl2N4O6P — CID 163541939

IUPAC6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylic acid;ethyl 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylate;methane;phosphane
SMILESC.CCOC(=O)c1cn(CC)c2cnc(Cl)cc2c1=O.CCn1cc(C(=O)O)c(=O)c2cc(Cl)ncc21.P
InChIInChI=1S/C13H13ClN2O3.C11H9ClN2O3.CH4.H3P/c1-3-16-7-9(13(18)19-4-2)12(17)8-5-11(14)15-6-10(8)16;1-2-14-5-7(11(16)17)10(15)6-3-9(12)13-4-8(6)14;;/h5-7H,3-4H2,1-2H3;3-5H,2H2,1H3,(H,16,17);1H4;1H3
InChIKeyFBVWDBCYQOTAPA-UHFFFAOYSA-N
MW583.41 g/mol
LogP4.71
Rot. Bonds5

About 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylic acid;ethyl 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylate;methane;phosphane

6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylic acid;ethyl 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylate;methane;phosphane (PubChem CID 163541939) has the molecular formula C25H29Cl2N4O6P and a molecular weight of 583.41 g/mol. Its IUPAC name is 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylic acid;ethyl 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylate;methane;phosphane.

Molecular Properties

Compound Name6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylic acid;ethyl 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylate;methane;phosphane
PubChem CID163541939
Molecular FormulaC25H29Cl2N4O6P
Molecular Weight583.41 g/mol
Exact Mass582.12
IUPAC Name6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylic acid;ethyl 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylate;methane;phosphane
SMILESC.CCOC(=O)c1cn(CC)c2cnc(Cl)cc2c1=O.CCn1cc(C(=O)O)c(=O)c2cc(Cl)ncc21.P
InChIInChI=1S/C13H13ClN2O3.C11H9ClN2O3.CH4.H3P/c1-3-16-7-9(13(18)19-4-2)12(17)8-5-11(14)15-6-10(8)16;1-2-14-5-7(11(16)17)10(15)6-3-9(12)13-4-8(6)14;;/h5-7H,3-4H2,1-2H3;3-5H,2H2,1H3,(H,16,17);1H4;1H3
InChIKeyFBVWDBCYQOTAPA-UHFFFAOYSA-N
XLogP4.71
TPSA133.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylic acid;ethyl 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylate;methane;phosphane with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate
CID 15050577
6-chloro-4-ethoxycarbonylpyridine-3-carboxylic acid
CID 163257477
ethyl 7-chloro-1-ethyl-4-oxo-6-piperidin-1-ylquinoline-3-carboxylate
CID 141190210
ethyl 6-ethoxy-1-ethyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 744481
ethyl 1-ethyl-4-oxo-7-piperazin-1-yl-1,6-naphthyridine-3-carboxylate
CID 12804052
ethyl 6-bromo-1-(2-methoxyethyl)-4-oxo-1,7-naphthyridine-3-carboxylate
CID 87918822
ethyl 7-(4-benzylpiperazin-1-yl)-1-ethyl-4-oxo-1,6-naphthyridine-3-carboxylate
CID 12804054
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-chloro-4-oxo-1,7-naphthyridine-3-carboxylate
CID 58334705
ethyl 7-chloro-1-ethyl-6-morpholin-4-yl-4-oxoquinoline-3-carboxylate
CID 141190183
ethyl 6-bromo-4-oxo-1-(pyridin-4-ylmethyl)-1,7-naphthyridine-3-carboxylate
CID 87918839
ethyl 6-aminooxy-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 90120654
ethyl 6-chloro-1-ethyl-4-oxo-7-(4-phenyl-1,3-thiazol-2-yl)quinoline-3-carboxylate
CID 15050584

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylic acid;ethyl 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylate;methane;phosphane?
The IUPAC name of 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylic acid;ethyl 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylate;methane;phosphane (CID 163541939) is 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylic acid;ethyl 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylate;methane;phosphane.
What is the SMILES notation for 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylic acid;ethyl 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylate;methane;phosphane?
The canonical SMILES for 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylic acid;ethyl 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylate;methane;phosphane is C.CCOC(=O)c1cn(CC)c2cnc(Cl)cc2c1=O.CCn1cc(C(=O)O)c(=O)c2cc(Cl)ncc21.P.
What is the InChIKey of 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylic acid;ethyl 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylate;methane;phosphane?
The InChIKey is FBVWDBCYQOTAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3.C11H9ClN2O3.CH4.H3P/c1-3-16-7-9(13(18)19-4-2)12(17)8-5-11(14)15-6-10(8)16;1-2-14-5-7(11(16)17)10(15)6-3-9(12)13-4-8(6)14;;/h5-7H,3-4H2,1-2H3;3-5H,2H2,1H3,(H,16,17);1H4;1H3.
What are the key properties of 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylic acid;ethyl 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylate;methane;phosphane?
6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylic acid;ethyl 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylate;methane;phosphane has a molecular weight of 583.41 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylic acid;ethyl 6-chloro-1-ethyl-4-oxo-1,7-naphthyridine-3-carboxylate;methane;phosphane is sourced from PubChem (CID 163541939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).