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

• ChemBase ID: 211722
• Molecular Formular: C19H21NO4
• Molecular Mass: 327.37434
• Monoisotopic Mass: 327.14705816
• SMILES: N1(C(=O)c2cc(OC)ccc2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C19H21NO4/c1-22-16-6-4-5-14(9-16)19(21)20-8-7-13-10-17(23-2)18(24-3)11-15(13)12-20/h4-6,9-11H,7-8,12H2,1-3H3
• InChIKey: BUNXJMSRSGGQCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267632
• PubChem CID: 753497

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5625858
• LogD (pH = 7.4): 2.562586
• Log P: 2.562586
• Molar Refractivity: 92.2416 cm^3
• Polarizability: 35.100964 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds