4-methoxy-6-methyl-N-[3-(trifluoromethyl)phenyl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

• ChemBase ID: 216079
• Molecular Formular: C19H19F3N2O3
• Molecular Mass: 380.3609696
• Monoisotopic Mass: 380.13477714
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)Nc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1c2c(CCN(C2Nc2cccc(c2)C(F)(F)F)C)cc2c1OCO2
• InChI: InChI=1S/C19H19F3N2O3/c1-24-7-6-11-8-14-16(27-10-26-14)17(25-2)15(11)18(24)23-13-5-3-4-12(9-13)19(20,21)22/h3-5,8-9,18,23H,6-7,10H2,1-2H3
• InChIKey: CPDQQSCDNOWCPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-methyl-N-[3-(trifluoromethyl)phenyl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
• IUPAC Traditional name: 4-methoxy-6-methyl-N-[3-(trifluoromethyl)phenyl]-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-amine

Database IDs

• PubChem SID: 164271989
• PubChem CID: 4836575

CALCULATED PROPERTIES

• Acid pKa: 14.835578
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.744986
• LogD (pH = 7.4): 3.8960097
• Log P: 3.8983188
• Molar Refractivity: 95.1345 cm^3
• Polarizability: 35.21899 Å^3
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds