ethyl 6-chloro-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate

C16H19ClN2O4 — CID 76764998

IUPACethyl 6-chloro-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C(CO)C(C)C)c2ccc(Cl)nc2c1=O
InChIInChI=1S/C16H19ClN2O4/c1-4-23-16(22)10-7-19(12(8-20)9(2)3)11-5-6-13(17)18-14(11)15(10)21/h5-7,9,12,20H,4,8H2,1-3H3
InChIKeyRXBZLPWQLBFBRY-UHFFFAOYSA-N
MW338.79 g/mol
LogP2.42
Rot. Bonds5

About ethyl 6-chloro-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate

ethyl 6-chloro-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 76764998) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is ethyl 6-chloro-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate
PubChem CID76764998
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Nameethyl 6-chloro-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cn(C(CO)C(C)C)c2ccc(Cl)nc2c1=O
InChIInChI=1S/C16H19ClN2O4/c1-4-23-16(22)10-7-19(12(8-20)9(2)3)11-5-6-13(17)18-14(11)15(10)21/h5-7,9,12,20H,4,8H2,1-3H3
InChIKeyRXBZLPWQLBFBRY-UHFFFAOYSA-N
XLogP2.42
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-chloro-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-chloro-1-(7-ethoxycarbonyl-8-oxo-5H-1,5-naphthyridin-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate
CID 164852686
ethyl 7-chloro-1-[(3R)-6-[hydroxy(dimethyl)silyl]-2,6-dimethylheptan-3-yl]-4-oxo-1,5-naphthyridine-3-carboxylate
CID 70667113
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-chloro-4-oxo-1,7-naphthyridine-3-carboxylate
CID 58334705
CID 145440043
CID 145440043
ethyl 5-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-2-chloro-3-methoxy-8-oxopyrido[2,3-b]pyrazine-7-carboxylate
CID 87224772
ethyl 1-(1-hydroxybutan-2-yl)-6-methyl-4-oxoquinoline-3-carboxylate
CID 90894244
ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-methyl-4-oxoquinoline-3-carboxylate
CID 143904209
ethyl 1-[(3R)-6-[hydroxy(dimethyl)silyl]-2,6-dimethylheptan-3-yl]-7-methoxy-6-methyl-4-oxoquinoline-3-carboxylate
CID 70667062
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-chloro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 58334580
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-7-[(3-chloro-2-fluorophenyl)methyl]-4-oxo-1,5-naphthyridine-3-carboxylate
CID 58334706
ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate
CID 59415853
ethyl 7-chloro-1-(2,6-difluorophenyl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 135355077

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate (CID 76764998) is ethyl 6-chloro-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1cn(C(CO)C(C)C)c2ccc(Cl)nc2c1=O.
What is the InChIKey of ethyl 6-chloro-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate?
The InChIKey is RXBZLPWQLBFBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c1-4-23-16(22)10-7-19(12(8-20)9(2)3)11-5-6-13(17)18-14(11)15(10)21/h5-7,9,12,20H,4,8H2,1-3H3.
What are the key properties of ethyl 6-chloro-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate?
ethyl 6-chloro-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate has a molecular weight of 338.79 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-1-(1-hydroxy-3-methylbutan-2-yl)-4-oxo-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 76764998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).