ethyl 4-[1-(3,4-diethoxyphenyl)-6,7-diethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate

• ChemBase ID: 194336
• Molecular Formular: C32H37NO7
• Molecular Mass: 547.63868
• Monoisotopic Mass: 547.25700253
• SMILES: N1(C(c2c(CC1=O)cc(c(c2)OCC)OCC)c1cc(c(cc1)OCC)OCC)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)Cc2c(C1c1ccc(c(c1)OCC)OCC)cc(c(c2)OCC)OCC
• InChI: InChI=1S/C32H37NO7/c1-6-36-26-16-13-22(17-27(26)37-7-2)31-25-20-29(39-9-4)28(38-8-3)18-23(25)19-30(34)33(31)24-14-11-21(12-15-24)32(35)40-10-5/h11-18,20,31H,6-10,19H2,1-5H3
• InChIKey: GVYKKFUCMMSMBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[1-(3,4-diethoxyphenyl)-6,7-diethoxy-3-oxo-1,2,3,4-tetrahydroisoquinolin-2-yl]benzoate
• IUPAC Traditional name: ethyl 4-[1-(3,4-diethoxyphenyl)-6,7-diethoxy-3-oxo-1,4-dihydroisoquinolin-2-yl]benzoate

Database IDs

• PubChem SID: 164250246
• PubChem CID: 5161768

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.601661
• LogD (pH = 7.4): 5.601661
• Log P: 5.601661
• Molar Refractivity: 153.2173 cm^3
• Polarizability: 59.19899 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds