methyl 2-amino-6-(2H-1,3-benzodioxol-5-ylmethyl)-7-methyl-5-oxo-4-phenyl-4H,5H,6H-pyrano[3,2-c]pyridine-3-carboxylate

• ChemBase ID: 208429
• Molecular Formular: C25H22N2O6
• Molecular Mass: 446.45198
• Monoisotopic Mass: 446.14778643
• SMILES: c12c(=O)n(c(cc1OC(=C(C2c1ccccc1)C(=O)OC)N)C)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1ccccc1)c(=O)n(c(c2)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H22N2O6/c1-14-10-19-21(24(28)27(14)12-15-8-9-17-18(11-15)32-13-31-17)20(16-6-4-3-5-7-16)22(23(26)33-19)25(29)30-2/h3-11,20H,12-13,26H2,1-2H3
• InChIKey: LIKQGZXEHPKEQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-6-(2H-1,3-benzodioxol-5-ylmethyl)-7-methyl-5-oxo-4-phenyl-4H,5H,6H-pyrano[3,2-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-6-(2H-1,3-benzodioxol-5-ylmethyl)-7-methyl-5-oxo-4-phenyl-4H-pyrano[3,2-c]pyridine-3-carboxylate

Database IDs

• PubChem SID: 164264339
• PubChem CID: 3892127

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.7574668
• LogD (pH = 7.4): 2.7586858
• Log P: 2.7587013
• Molar Refractivity: 131.4516 cm^3
• Polarizability: 46.124958 Å^3
• Polar Surface Area: 100.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds