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

• ChemBase ID: 219896
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: c1(c2c(c(nc1OCC(=C)C)C(C)C)COC(C2)(C)C)C#N
• Canonical SMILES: N#Cc1c(OCC(=C)C)nc(c2c1CC(C)(C)OC2)C(C)C
• InChI: InChI=1S/C18H24N2O2/c1-11(2)9-21-17-14(8-19)13-7-18(5,6)22-10-15(13)16(20-17)12(3)4/h12H,1,7,9-10H2,2-6H3
• InChIKey: XSJMMIKYJUNYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275806
• PubChem CID: 17571768

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0107746
• LogD (pH = 7.4): 4.010776
• Log P: 4.010776
• Molar Refractivity: 87.5707 cm^3
• Polarizability: 33.600727 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