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

• ChemBase ID: 221435
• Molecular Formular: C23H25N3O6
• Molecular Mass: 439.4611
• Monoisotopic Mass: 439.17433554
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H25N3O6/c1-29-18-7-14-5-6-25(11-15(14)8-19(18)30-2)22(27)12-26-13-24-17-10-21(32-4)20(31-3)9-16(17)23(26)28/h7-10,13H,5-6,11-12H2,1-4H3
• InChIKey: PFHXTXCQAGAJNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277345
• PubChem CID: 29147354

CALCULATED PROPERTIES

• Acid pKa: 16.18914
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.199973
• LogD (pH = 7.4): 1.2004808
• Log P: 1.2004873
• Molar Refractivity: 119.2713 cm^3
• Polarizability: 44.395542 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds