1-(2H-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 182643
• Molecular Formular: C18H19NO4
• Molecular Mass: 313.34776
• Monoisotopic Mass: 313.13140809
• SMILES: c12C(c3cc4c(OCO4)cc3)NCCc2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2CCNC(c2cc1OC)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H19NO4/c1-20-15-7-11-5-6-19-18(13(11)9-16(15)21-2)12-3-4-14-17(8-12)23-10-22-14/h3-4,7-9,18-19H,5-6,10H2,1-2H3
• InChIKey: MYGMGHIHUCDVKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

Database IDs

• PubChem SID: 164238553
• PubChem CID: 3362704

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.030650293
• LogD (pH = 7.4): 1.75399
• Log P: 2.6636143
• Molar Refractivity: 85.5917 cm^3
• Polarizability: 33.657818 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds