ethyl 2-amino-9-methyl-5-oxo-4-phenyl-4H,5H,6H-pyrano[3,2-c]quinoline-3-carboxylate

• ChemBase ID: 190937
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: c12c(OC(=C(C2c2ccccc2)C(=O)OCC)N)c2c([nH]c1=O)ccc(c2)C
• Canonical SMILES: CCOC(=O)C1=C(N)Oc2c(C1c1ccccc1)c(=O)[nH]c1c2cc(C)cc1
• InChI: InChI=1S/C22H20N2O4/c1-3-27-22(26)18-16(13-7-5-4-6-8-13)17-19(28-20(18)23)14-11-12(2)9-10-15(14)24-21(17)25/h4-11,16H,3,23H2,1-2H3,(H,24,25)
• InChIKey: CMSCEIHNIPNQNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-9-methyl-5-oxo-4-phenyl-4H,5H,6H-pyrano[3,2-c]quinoline-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-9-methyl-5-oxo-4-phenyl-4H,6H-pyrano[3,2-c]quinoline-3-carboxylate

Database IDs

• PubChem SID: 164246847
• PubChem CID: 2927373

CALCULATED PROPERTIES

• Acid pKa: 12.89851
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0800335
• LogD (pH = 7.4): 3.081206
• Log P: 3.0812225
• Molar Refractivity: 117.38 cm^3
• Polarizability: 40.172646 Å^3
• Polar Surface Area: 90.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds