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

• ChemBase ID: 193907
• Molecular Formular: C28H37NO5
• Molecular Mass: 467.59708
• Monoisotopic Mass: 467.26717329
• SMILES: N1(C(c2c(cc(c(c2)OCC)OCC)CC1)Cc1cc(c(cc1)OCC)OCC)C(=O)C1CC1
• Canonical SMILES: CCOc1cc(ccc1OCC)CC1N(CCc2c1cc(OCC)c(c2)OCC)C(=O)C1CC1
• InChI: InChI=1S/C28H37NO5/c1-5-31-24-12-9-19(16-25(24)32-6-2)15-23-22-18-27(34-8-4)26(33-7-3)17-21(22)13-14-29(23)28(30)20-10-11-20/h9,12,16-18,20,23H,5-8,10-11,13-15H2,1-4H3
• InChIKey: YOQMOYBGVMCQQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249817
• PubChem CID: 3806563

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8306694
• LogD (pH = 7.4): 4.83067
• Log P: 4.83067
• Molar Refractivity: 133.4657 cm^3
• Polarizability: 51.836056 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds