2-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-7,8-dimethoxy-1,2-dihydrophthalazin-1-one

• ChemBase ID: 224778
• Molecular Formular: C23H25N3O6
• Molecular Mass: 439.4611
• Monoisotopic Mass: 439.17433554
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cn1ncc2c(c1=O)c(OC)c(cc2)OC
• InChI: InChI=1S/C23H25N3O6/c1-29-17-6-5-15-11-24-26(23(28)21(15)22(17)32-4)13-20(27)25-8-7-14-9-18(30-2)19(31-3)10-16(14)12-25/h5-6,9-11H,7-8,12-13H2,1-4H3
• InChIKey: SQDXCSIIYWAKSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-7,8-dimethoxy-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one

Database IDs

• PubChem SID: 164280688
• PubChem CID: 52905303

CALCULATED PROPERTIES

• Acid pKa: 15.566228
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.4656343
• LogD (pH = 7.4): 1.4656343
• Log P: 1.4656343
• Molar Refractivity: 118.5494 cm^3
• Polarizability: 44.405285 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds