7,7-dimethyl-2-(3-methylbutoxy)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase ID: 222291
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: n1c(c(C#N)cc2c1CC(OC2)(C)C)OCCC(C)C
• Canonical SMILES: N#Cc1cc2COC(Cc2nc1OCCC(C)C)(C)C
• InChI: InChI=1S/C16H22N2O2/c1-11(2)5-6-19-15-12(9-17)7-13-10-20-16(3,4)8-14(13)18-15/h7,11H,5-6,8,10H2,1-4H3
• InChIKey: LEDFHSFXRCSSSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-dimethyl-2-(3-methylbutoxy)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC Traditional name: 7,7-dimethyl-2-(3-methylbutoxy)-5H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

Database IDs

• PubChem SID: 164278201
• PubChem CID: 39377899

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.302014
• LogD (pH = 7.4): 3.3020144
• Log P: 3.3020144
• Molar Refractivity: 78.1775 cm^3
• Polarizability: 30.238226 Å^3
• Polar Surface Area: 55.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds