2-[(6-bromo-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 213342
• Molecular Formular: C20H22BrNO4
• Molecular Mass: 420.29698
• Monoisotopic Mass: 419.07322019
• SMILES: c1(c2c(cc(c1)Br)COCO2)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)Cc1cc(Br)cc2c1OCOC2
• InChI: InChI=1S/C20H22BrNO4/c1-23-18-7-13-3-4-22(9-14(13)8-19(18)24-2)10-15-5-17(21)6-16-11-25-12-26-20(15)16/h5-8H,3-4,9-12H2,1-2H3
• InChIKey: AOEJEWJXBZOMHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-bromo-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-[(6-bromo-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164269252
• PubChem CID: 4967093

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0428267
• LogD (pH = 7.4): 3.7647407
• Log P: 3.7890959
• Molar Refractivity: 103.9429 cm^3
• Polarizability: 40.116604 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds