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

• ChemBase ID: 198651
• Molecular Formular: C29H31NO7
• Molecular Mass: 505.55894
• Monoisotopic Mass: 505.21005234
• SMILES: N1(C(c2c(CC1=O)cc(c(c2)OCC)OCC)c1cc(c(cc1)OC)OC)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCOc1cc2c(cc1OCC)CC(=O)N(C2c1ccc(c(c1)OC)OC)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C29H31NO7/c1-6-36-25-15-20-16-27(31)30(21-11-8-18(9-12-21)29(32)35-5)28(22(20)17-26(25)37-7-2)19-10-13-23(33-3)24(14-19)34-4/h8-15,17,28H,6-7,16H2,1-5H3
• InChIKey: PYOFNGXHJPGGIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254561
• PubChem CID: 3710965

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.5312376
• LogD (pH = 7.4): 4.5312376
• Log P: 4.5312376
• Molar Refractivity: 138.9715 cm^3
• Polarizability: 53.682114 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds