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

• ChemBase ID: 211739
• Molecular Formular: C20H23NO5
• Molecular Mass: 357.40032
• Monoisotopic Mass: 357.15762284
• SMILES: C(=O)(c1c(c(OC)ccc1)OC)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1cccc(c1OC)OC
• InChI: InChI=1S/C20H23NO5/c1-23-16-7-5-6-15(19(16)26-4)20(22)21-9-8-13-10-17(24-2)18(25-3)11-14(13)12-21/h5-7,10-11H,8-9,12H2,1-4H3
• InChIKey: VTXXOCLANZAAFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267649
• PubChem CID: 4839015

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4049146
• LogD (pH = 7.4): 2.4049149
• Log P: 2.4049149
• Molar Refractivity: 98.7048 cm^3
• Polarizability: 37.63469 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds