ethyl 2-amino-9-methoxy-4-(4-methoxyphenyl)-5-oxo-4H,5H,6H-pyrano[3,2-c]quinoline-3-carboxylate

• ChemBase ID: 191236
• Molecular Formular: C23H22N2O6
• Molecular Mass: 422.43058
• Monoisotopic Mass: 422.14778643
• SMILES: c12c(OC(=C(C2c2ccc(cc2)OC)C(=O)OCC)N)c2c([nH]c1=O)ccc(c2)OC
• Canonical SMILES: CCOC(=O)C1=C(N)Oc2c(C1c1ccc(cc1)OC)c(=O)[nH]c1c2cc(OC)cc1
• InChI: InChI=1S/C23H22N2O6/c1-4-30-23(27)19-17(12-5-7-13(28-2)8-6-12)18-20(31-21(19)24)15-11-14(29-3)9-10-16(15)25-22(18)26/h5-11,17H,4,24H2,1-3H3,(H,25,26)
• InChIKey: UPJWFCPUGNEZHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-9-methoxy-4-(4-methoxyphenyl)-5-oxo-4H,5H,6H-pyrano[3,2-c]quinoline-3-carboxylate
• IUPAC Traditional name: ethyl 2-amino-9-methoxy-4-(4-methoxyphenyl)-5-oxo-4H,6H-pyrano[3,2-c]quinoline-3-carboxylate

Database IDs

• PubChem SID: 164247146
• PubChem CID: 5022562

CALCULATED PROPERTIES

• Acid pKa: 13.032779
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2512708
• LogD (pH = 7.4): 2.2524426
• Log P: 2.2524586
• Molar Refractivity: 125.2652 cm^3
• Polarizability: 43.4718 Å^3
• Polar Surface Area: 109.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds