3,3-dimethyl-6-[(2-methylprop-2-en-1-yl)oxy]-8-(pyrrolidin-1-yl)-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile

• ChemBase ID: 225067
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(c2c(c(c(n1)OCC(=C)C)C#N)CC(OC2)(C)C)N1CCCC1
• Canonical SMILES: N#Cc1c(OCC(=C)C)nc(c2c1CC(C)(C)OC2)N1CCCC1
• InChI: InChI=1S/C19H25N3O2/c1-13(2)11-23-18-15(10-20)14-9-19(3,4)24-12-16(14)17(21-18)22-7-5-6-8-22/h1,5-9,11-12H2,2-4H3
• InChIKey: XYOALYSCSYXAMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-6-[(2-methylprop-2-en-1-yl)oxy]-8-(pyrrolidin-1-yl)-1H,3H,4H-pyrano[3,4-c]pyridine-5-carbonitrile
• IUPAC Traditional name: 3,3-dimethyl-6-[(2-methylprop-2-en-1-yl)oxy]-8-(pyrrolidin-1-yl)-1H,4H-pyrano[3,4-c]pyridine-5-carbonitrile

Database IDs

• PubChem SID: 164280977
• PubChem CID: 56723653

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.744172
• LogD (pH = 7.4): 3.7441826
• Log P: 3.7441828
• Molar Refractivity: 96.0609 cm^3
• Polarizability: 35.93162 Å^3
• Polar Surface Area: 58.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds