1-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-carbonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 199969
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)Cc1cc(c(cc1)OC)OC)C(=O)c1occc1
• Canonical SMILES: COc1cc(ccc1OC)CC1c2cc(OC)c(cc2CCN1C(=O)c1ccco1)OC
• InChI: InChI=1S/C25H27NO6/c1-28-20-8-7-16(13-22(20)29-2)12-19-18-15-24(31-4)23(30-3)14-17(18)9-10-26(19)25(27)21-6-5-11-32-21/h5-8,11,13-15,19H,9-10,12H2,1-4H3
• InChIKey: DOZBHIXVQWIUKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-carbonyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 1-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-carbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164255879
• PubChem CID: 3754610

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5380628
• LogD (pH = 7.4): 3.5380628
• Log P: 3.5380628
• Molar Refractivity: 120.1335 cm^3
• Polarizability: 45.94308 Å^3
• Polar Surface Area: 70.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds