6,7-dimethoxy-2-{[4-(propan-2-yl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 214151
• Molecular Formular: C21H27NO2
• Molecular Mass: 325.44458
• Monoisotopic Mass: 325.20417911
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)Cc1ccc(cc1)C(C)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H27NO2/c1-15(2)17-7-5-16(6-8-17)13-22-10-9-18-11-20(23-3)21(24-4)12-19(18)14-22/h5-8,11-12,15H,9-10,13-14H2,1-4H3
• InChIKey: IWGYCEVMEKPQPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-{[4-(propan-2-yl)phenyl]methyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[(4-isopropylphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164270061
• PubChem CID: 4869548

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3638756
• LogD (pH = 7.4): 4.0867505
• Log P: 4.6086707
• Molar Refractivity: 99.6401 cm^3
• Polarizability: 38.51243 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds