6,7-dimethoxy-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 221774
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H21N3O4/c1-27-18-9-16-17(10-19(18)28-2)22-13-24(21(16)26)12-20(25)23-8-7-14-5-3-4-6-15(14)11-23/h3-6,9-10,13H,7-8,11-12H2,1-2H3
• InChIKey: LPAUFEVDBJJQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277684
• PubChem CID: 29148220

CALCULATED PROPERTIES

• Acid pKa: 16.189156
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5153155
• LogD (pH = 7.4): 1.5158232
• Log P: 1.5158298
• Molar Refractivity: 106.3449 cm^3
• Polarizability: 39.3163 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