2-amino-4-(7-methoxy-2H-1,3-benzodioxol-5-yl)-7-methyl-5-oxo-4H,5H,6H-pyrano[3,2-c]pyridine-3-carbonitrile

• ChemBase ID: 194840
• Molecular Formular: C18H15N3O5
• Molecular Mass: 353.3288
• Monoisotopic Mass: 353.1011706
• SMILES: c12c(OC(=C(C1c1cc3c(c(c1)OC)OCO3)C#N)N)cc([nH]c2=O)C
• Canonical SMILES: N#CC1=C(N)Oc2c(C1c1cc(OC)c3c(c1)OCO3)c(=O)[nH]c(c2)C
• InChI: InChI=1S/C18H15N3O5/c1-8-3-11-15(18(22)21-8)14(10(6-19)17(20)26-11)9-4-12(23-2)16-13(5-9)24-7-25-16/h3-5,14H,7,20H2,1-2H3,(H,21,22)
• InChIKey: BQRJGOFZJSKFOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250750
• PubChem CID: 5142124

CALCULATED PROPERTIES

• Acid pKa: 11.0478115
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.4981661
• LogD (pH = 7.4): 0.49818122
• Log P: 0.49826908
• Molar Refractivity: 102.6157 cm^3
• Polarizability: 34.50486 Å^3
• Polar Surface Area: 115.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds