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

• ChemBase ID: 226940
• Molecular Formular: C22H25N3O5
• Molecular Mass: 411.451
• Monoisotopic Mass: 411.17942092
• SMILES: n1(c(=O)c2c(c(ccc2cn1)OC)OC)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cn1ncc2c(c1=O)c(OC)c(cc2)OC
• InChI: InChI=1S/C22H25N3O5/c1-27-17-6-5-15-11-23-25(22(26)20(15)21(17)30-4)13-24-8-7-14-9-18(28-2)19(29-3)10-16(14)12-24/h5-6,9-11H,7-8,12-13H2,1-4H3
• InChIKey: PZKFQVXPBXYXFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282850
• PubChem CID: 71754085

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.4384017
• LogD (pH = 7.4): 2.475493
• Log P: 2.475987
• Molar Refractivity: 113.6778 cm^3
• Polarizability: 42.767185 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds