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

• ChemBase ID: 190338
• Molecular Formular: C29H35NO6
• Molecular Mass: 493.5913
• Monoisotopic Mass: 493.24643785
• SMILES: N1(C(c2c(cc(c(c2)OCC)OCC)CC1)Cc1cc(c(cc1)OCC)OCC)C(=O)c1occc1
• Canonical SMILES: CCOc1cc(ccc1OCC)CC1N(CCc2c1cc(OCC)c(c2)OCC)C(=O)c1ccco1
• InChI: InChI=1S/C29H35NO6/c1-5-32-24-12-11-20(17-26(24)33-6-2)16-23-22-19-28(35-8-4)27(34-7-3)18-21(22)13-14-30(23)29(31)25-10-9-15-36-25/h9-12,15,17-19,23H,5-8,13-14,16H2,1-4H3
• InChIKey: HAVVIJRXTMJYGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246248
• PubChem CID: 3607682

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.965295
• LogD (pH = 7.4): 4.965295
• Log P: 4.965295
• Molar Refractivity: 139.1279 cm^3
• Polarizability: 53.295204 Å^3
• Polar Surface Area: 70.37 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds