methyl 2-amino-4-(4-methoxyphenyl)-7-methyl-5-oxo-4H,5H,6H-pyrano[3,2-c]pyridine-3-carboxylate

• ChemBase ID: 194684
• Molecular Formular: C18H18N2O5
• Molecular Mass: 342.34592
• Monoisotopic Mass: 342.12157169
• SMILES: c12c(OC(=C(C2c2ccc(cc2)OC)C(=O)OC)N)cc([nH]c1=O)C
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1ccc(cc1)OC)c(=O)[nH]c(c2)C
• InChI: InChI=1S/C18H18N2O5/c1-9-8-12-14(17(21)20-9)13(10-4-6-11(23-2)7-5-10)15(16(19)25-12)18(22)24-3/h4-8,13H,19H2,1-3H3,(H,20,21)
• InChIKey: CYTLSYCGVLNAOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-(4-methoxyphenyl)-7-methyl-5-oxo-4H,5H,6H-pyrano[3,2-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-(4-methoxyphenyl)-7-methyl-5-oxo-4H,6H-pyrano[3,2-c]pyridine-3-carboxylate

Database IDs

• PubChem SID: 164250594
• PubChem CID: 2754019

CALCULATED PROPERTIES

• Acid pKa: 11.071567
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0284116
• LogD (pH = 7.4): 1.02955
• Log P: 1.0296475
• Molar Refractivity: 102.6386 cm^3
• Polarizability: 34.76019 Å^3
• Polar Surface Area: 99.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds