(1S)-2-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 182453
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: N1([C@H](c2c(cc(c(c2)OC)OC)CC1)C)CC1Oc2c(OC1)cccc2
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H25NO4/c1-14-17-11-21(24-3)20(23-2)10-15(17)8-9-22(14)12-16-13-25-18-6-4-5-7-19(18)26-16/h4-7,10-11,14,16H,8-9,12-13H2,1-3H3/t14-,16?/m0/s1
• InChIKey: DLTRURUXNANRAY-LBAUFKAWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238363
• PubChem CID: 16395452

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.446987
• LogD (pH = 7.4): 3.0809584
• Log P: 3.4303842
• Molar Refractivity: 99.9721 cm^3
• Polarizability: 39.188816 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds