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

• ChemBase ID: 190562
• Molecular Formular: C29H35NO5S
• Molecular Mass: 509.6569
• Monoisotopic Mass: 509.22359423
• SMILES: N1(C(c2c(cc(c(c2)OCC)OCC)CC1)Cc1cc(c(cc1)OCC)OCC)C(=O)c1sccc1
• Canonical SMILES: CCOc1cc(ccc1OCC)CC1N(CCc2c1cc(OCC)c(c2)OCC)C(=O)c1cccs1
• InChI: InChI=1S/C29H35NO5S/c1-5-32-24-12-11-20(17-25(24)33-6-2)16-23-22-19-27(35-8-4)26(34-7-3)18-21(22)13-14-30(23)29(31)28-10-9-15-36-28/h9-12,15,17-19,23H,5-8,13-14,16H2,1-4H3
• InChIKey: XCZMNJIDQBTMSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246472
• PubChem CID: 3752730

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.8179293
• LogD (pH = 7.4): 5.8179293
• Log P: 5.8179293
• Molar Refractivity: 143.6269 cm^3
• Polarizability: 55.089302 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds