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

• ChemBase ID: 222055
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: n1(nnc2c(c1=O)cccc2)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H20N4O4/c1-27-17-9-13-7-8-23(11-14(13)10-18(17)28-2)19(25)12-24-20(26)15-5-3-4-6-16(15)21-22-24/h3-6,9-10H,7-8,11-12H2,1-2H3
• InChIKey: SQGHFIXBBLCNJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277965
• PubChem CID: 8151160

CALCULATED PROPERTIES

• Acid pKa: 15.503149
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5800722
• LogD (pH = 7.4): 2.5800722
• Log P: 2.5800722
• Molar Refractivity: 106.6266 cm^3
• Polarizability: 38.460484 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds