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

• ChemBase ID: 188878
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: N1(C(=O)c2cc(c(cc2)OC)OC)C(Cc2c(C1)cc(c(c2)OC)OC)(C)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1Cc2cc(OC)c(cc2CC1(C)C)OC
• InChI: InChI=1S/C22H27NO5/c1-22(2)12-15-10-19(27-5)20(28-6)11-16(15)13-23(22)21(24)14-7-8-17(25-3)18(9-14)26-4/h7-11H,12-13H2,1-6H3
• InChIKey: XWRKWFFLKWNZQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxybenzoyl)-6,7-dimethoxy-3,3-dimethyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(3,4-dimethoxybenzoyl)-6,7-dimethoxy-3,3-dimethyl-1,4-dihydroisoquinoline

Database IDs

• PubChem SID: 164244788
• PubChem CID: 1167537

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1020658
• LogD (pH = 7.4): 3.1020665
• Log P: 3.1020665
• Molar Refractivity: 107.7618 cm^3
• Polarizability: 41.30743 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