methyl 7-methoxy-2,4-dimethyl-5-oxo-5H-chromeno[3,4-c]pyridine-1-carboxylate

• ChemBase ID: 182842
• Molecular Formular: C17H15NO5
• Molecular Mass: 313.3047
• Monoisotopic Mass: 313.09502259
• SMILES: c12c(c(c(nc2C)C)C(=O)OC)c2c(oc1=O)c(OC)ccc2
• Canonical SMILES: COC(=O)c1c(C)nc(c2c1c1cccc(c1oc2=O)OC)C
• InChI: InChI=1S/C17H15NO5/c1-8-12(16(19)22-4)14-10-6-5-7-11(21-3)15(10)23-17(20)13(14)9(2)18-8/h5-7H,1-4H3
• InChIKey: MHUAAXMOBGDFNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-methoxy-2,4-dimethyl-5-oxo-5H-chromeno[3,4-c]pyridine-1-carboxylate
• IUPAC Traditional name: methyl 7-methoxy-2,4-dimethyl-5-oxochromeno[3,4-c]pyridine-1-carboxylate

Database IDs

• PubChem SID: 164238752
• PubChem CID: 928113

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8058814
• LogD (pH = 7.4): 1.8160696
• Log P: 1.8162011
• Molar Refractivity: 82.4537 cm^3
• Polarizability: 32.700733 Å^3
• Polar Surface Area: 74.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds