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

• ChemBase ID: 223339
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: n1(nc(ccc1=O)c1ccccc1)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C23H23N3O4/c1-29-20-12-17-10-11-25(14-18(17)13-21(20)30-2)23(28)15-26-22(27)9-8-19(24-26)16-6-4-3-5-7-16/h3-9,12-13H,10-11,14-15H2,1-2H3
• InChIKey: TUYIBXACNBELOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279249
• PubChem CID: 49652149

CALCULATED PROPERTIES

• Acid pKa: 15.566202
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1509705
• LogD (pH = 7.4): 2.1509705
• Log P: 2.1509705
• Molar Refractivity: 114.1489 cm^3
• Polarizability: 42.967762 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds