methyl 4-(6,7-diethoxy-3-oxo-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)benzoate

• ChemBase ID: 194683
• Molecular Formular: C27H27NO5
• Molecular Mass: 445.50698
• Monoisotopic Mass: 445.18892297
• SMILES: N1(C(=O)Cc2c(C1c1ccccc1)cc(c(c2)OCC)OCC)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCOc1cc2c(cc1OCC)CC(=O)N(C2c1ccccc1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C27H27NO5/c1-4-32-23-15-20-16-25(29)28(21-13-11-19(12-14-21)27(30)31-3)26(18-9-7-6-8-10-18)22(20)17-24(23)33-5-2/h6-15,17,26H,4-5,16H2,1-3H3
• InChIKey: BJYKXJKFHSUOAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(6,7-diethoxy-3-oxo-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl)benzoate
• IUPAC Traditional name: methyl 4-(6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl)benzoate

Database IDs

• PubChem SID: 164250593
• PubChem CID: 3756758

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.84658
• LogD (pH = 7.4): 4.84658
• Log P: 4.84658
• Molar Refractivity: 126.0451 cm^3
• Polarizability: 48.632763 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds