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

• ChemBase ID: 222602
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H21N3O4/c1-27-18-9-14-7-8-23(11-15(14)10-19(18)28-2)20(25)12-24-13-22-17-6-4-3-5-16(17)21(24)26/h3-6,9-10,13H,7-8,11-12H2,1-2H3
• InChIKey: TXMJJKOLMYRTIW-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-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinazolin-4-one

Database IDs

• PubChem SID: 164278512
• PubChem CID: 8150779

CALCULATED PROPERTIES

• Acid pKa: 16.18914
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5146905
• LogD (pH = 7.4): 1.5158154
• Log P: 1.5158298
• Molar Refractivity: 106.3449 cm^3
• Polarizability: 39.315884 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