4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-methyl-1,2-dihydrophthalazin-1-one

• ChemBase ID: 225845
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1nn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C21H21N3O4/c1-23-20(25)16-7-5-4-6-15(16)19(22-23)21(26)24-9-8-13-10-17(27-2)18(28-3)11-14(13)12-24/h4-7,10-11H,8-9,12H2,1-3H3
• InChIKey: VHCYYBYZKASKEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-2-methyl-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylphthalazin-1-one

Database IDs

• PubChem SID: 164281755
• PubChem CID: 2457710

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1077328
• LogD (pH = 7.4): 2.107733
• Log P: 2.107733
• Molar Refractivity: 105.1521 cm^3
• Polarizability: 39.316757 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds