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

• ChemBase ID: 225096
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C21H21N3O4/c1-27-18-9-14-7-8-23(12-16(14)10-19(18)28-2)20(25)13-24-21(26)17-6-4-3-5-15(17)11-22-24/h3-6,9-11H,7-8,12-13H2,1-2H3
• InChIKey: XYDNRONWNASMGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281006
• PubChem CID: 24688382

CALCULATED PROPERTIES

• Acid pKa: 15.566286
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7809769
• LogD (pH = 7.4): 1.7809769
• Log P: 1.7809769
• Molar Refractivity: 105.623 cm^3
• Polarizability: 39.32312 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds