ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-(7-methoxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)propanoate

• ChemBase ID: 225641
• Molecular Formular: C22H23NO8
• Molecular Mass: 429.41992
• Monoisotopic Mass: 429.1423667
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)OC)C)C(c1c(c(=O)cc(o1)CO)O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(c1cc2ccc(cc2n(c1=O)C)OC)c1oc(CO)cc(=O)c1O
• InChI: InChI=1S/C22H23NO8/c1-4-30-19(26)10-15(21-20(27)18(25)9-14(11-24)31-21)16-7-12-5-6-13(29-3)8-17(12)23(2)22(16)28/h5-9,15,24,27H,4,10-11H2,1-3H3
• InChIKey: QLRREDOGNDXOML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-(7-methoxy-1-methyl-2-oxo-1,2-dihydroquinolin-3-yl)propanoate
• IUPAC Traditional name: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate

Database IDs

• PubChem SID: 164281551
• PubChem CID: 71753421

CALCULATED PROPERTIES

• Acid pKa: -10.415792
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7238312
• LogD (pH = 7.4): -1.7149774
• Log P: -4.5000024
• Molar Refractivity: 114.0757 cm^3
• Polarizability: 42.425392 Å^3
• Polar Surface Area: 122.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds