6,7-dimethoxy-2-methyl-1-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 187810
• Molecular Formular: C21H27NO5
• Molecular Mass: 373.44278
• Monoisotopic Mass: 373.18892297
• SMILES: c1(C2c3c(cc(c(c3)OC)OC)CCN2C)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1cc2CCN(C(c2cc1OC)c1ccc(c(c1OC)OC)OC)C
• InChI: InChI=1S/C21H27NO5/c1-22-10-9-13-11-17(24-3)18(25-4)12-15(13)19(22)14-7-8-16(23-2)21(27-6)20(14)26-5/h7-8,11-12,19H,9-10H2,1-6H3
• InChIKey: NWRSQIITLFBNIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-methyl-1-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-2-methyl-1-(2,3,4-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164243720
• PubChem CID: 2835007

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.7111455
• LogD (pH = 7.4): 2.8687537
• Log P: 2.950415
• Molar Refractivity: 104.5091 cm^3
• Polarizability: 40.592873 Å^3
• Polar Surface Area: 49.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds