ethyl 6-chloro-1-(7-ethoxycarbonyl-8-oxo-5H-1,5-naphthyridin-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate

C22H17ClN4O6 — CID 164852686

IUPACethyl 6-chloro-1-(7-ethoxycarbonyl-8-oxo-5H-1,5-naphthyridin-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2ccc(-n3cc(C(=O)OCC)c(=O)c4nc(Cl)ccc43)nc2c1=O
InChIInChI=1S/C22H17ClN4O6/c1-3-32-21(30)11-9-24-13-5-8-16(26-17(13)19(11)28)27-10-12(22(31)33-4-2)20(29)18-14(27)6-7-15(23)25-18/h5-10H,3-4H2,1-2H3,(H,24,28)
InChIKeyMBKPBUXTLGTMBF-UHFFFAOYSA-N
MW468.85 g/mol
LogP2.63
Rot. Bonds5

About ethyl 6-chloro-1-(7-ethoxycarbonyl-8-oxo-5H-1,5-naphthyridin-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate

ethyl 6-chloro-1-(7-ethoxycarbonyl-8-oxo-5H-1,5-naphthyridin-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 164852686) has the molecular formula C22H17ClN4O6 and a molecular weight of 468.85 g/mol. Its IUPAC name is ethyl 6-chloro-1-(7-ethoxycarbonyl-8-oxo-5H-1,5-naphthyridin-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-1-(7-ethoxycarbonyl-8-oxo-5H-1,5-naphthyridin-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate
PubChem CID164852686
Molecular FormulaC22H17ClN4O6
Molecular Weight468.85 g/mol
Exact Mass468.08
IUPAC Nameethyl 6-chloro-1-(7-ethoxycarbonyl-8-oxo-5H-1,5-naphthyridin-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1c[nH]c2ccc(-n3cc(C(=O)OCC)c(=O)c4nc(Cl)ccc43)nc2c1=O
InChIInChI=1S/C22H17ClN4O6/c1-3-32-21(30)11-9-24-13-5-8-16(26-17(13)19(11)28)27-10-12(22(31)33-4-2)20(29)18-14(27)6-7-15(23)25-18/h5-10H,3-4H2,1-2H3,(H,24,28)
InChIKeyMBKPBUXTLGTMBF-UHFFFAOYSA-N
XLogP2.63
TPSA133.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.85
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-chloro-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate
CID 76764998
ethyl 4-oxo-6-phenylmethoxy-1H-1,5-naphthyridine-3-carboxylate
CID 561266
ethyl 7-chloro-1-(2,6-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 135355077
ethyl 8-bromo-4-oxo-1H-1,5-naphthyridine-3-carboxylate
CID 123135674
CID 145440043
CID 145440043
ethyl 5-chloro-6-fluoro-4-oxo-1H-quinoline-3-carboxylate
CID 14519549
ethyl 7-chloro-1-(5-fluoro-1,3-thiazol-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 142434761
ethyl 8-oxo-5H-pyrido[2,3-b]pyrazine-7-carboxylate
CID 16740433
ethyl 8-bromo-4,9-dioxo-1H-cyclohepta[b]pyridine-3-carboxylate
CID 13121315
ethyl 6-methylsulfonyl-4-oxo-1H-quinoline-3-carboxylate
CID 142164950
ethyl 7-chloro-1-(3,5-difluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 134181833
ethyl 4-oxo-1-quinolin-8-yl-1,8-naphthyridine-3-carboxylate
CID 70014598

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1-(7-ethoxycarbonyl-8-oxo-5H-1,5-naphthyridin-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-1-(7-ethoxycarbonyl-8-oxo-5H-1,5-naphthyridin-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate (CID 164852686) is ethyl 6-chloro-1-(7-ethoxycarbonyl-8-oxo-5H-1,5-naphthyridin-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-1-(7-ethoxycarbonyl-8-oxo-5H-1,5-naphthyridin-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-1-(7-ethoxycarbonyl-8-oxo-5H-1,5-naphthyridin-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1c[nH]c2ccc(-n3cc(C(=O)OCC)c(=O)c4nc(Cl)ccc43)nc2c1=O.
What is the InChIKey of ethyl 6-chloro-1-(7-ethoxycarbonyl-8-oxo-5H-1,5-naphthyridin-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate?
The InChIKey is MBKPBUXTLGTMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O6/c1-3-32-21(30)11-9-24-13-5-8-16(26-17(13)19(11)28)27-10-12(22(31)33-4-2)20(29)18-14(27)6-7-15(23)25-18/h5-10H,3-4H2,1-2H3,(H,24,28).
What are the key properties of ethyl 6-chloro-1-(7-ethoxycarbonyl-8-oxo-5H-1,5-naphthyridin-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate?
ethyl 6-chloro-1-(7-ethoxycarbonyl-8-oxo-5H-1,5-naphthyridin-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate has a molecular weight of 468.85 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-1-(7-ethoxycarbonyl-8-oxo-5H-1,5-naphthyridin-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 164852686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).