7-methoxy-3-methyl-6-[2-(quinolin-2-yl)ethoxy]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 173054
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: n1(cnc2c(c1=O)cc(c(c2)OC)OCCc1ccc2c(n1)cccc2)C
• Canonical SMILES: COc1cc2ncn(c(=O)c2cc1OCCc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C21H19N3O3/c1-24-13-22-18-12-19(26-2)20(11-16(18)21(24)25)27-10-9-15-8-7-14-5-3-4-6-17(14)23-15/h3-8,11-13H,9-10H2,1-2H3
• InChIKey: CAOJZEUWYPUOJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-methyl-6-[2-(quinolin-2-yl)ethoxy]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-methoxy-3-methyl-6-[2-(quinolin-2-yl)ethoxy]quinazolin-4-one
• Synonyms: 7-Methoxy-3-methyl-6-[2-(2-quinolinyl)ethoxy]-4(3H)-quinazolinone; 7-Methoxy-3-methyl-6-[2-(quinolin-2-yl)ethoxy]quinazolin-4(3H)-one

Database IDs

• CAS Number: 1006891-07-1
• PubChem SID: 164228964
• PubChem CID: 24945875

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.780545
• LogD (pH = 7.4): 2.8329782
• Log P: 2.8336878
• Molar Refractivity: 103.4336 cm^3
• Polarizability: 39.82638 Å^3
• Polar Surface Area: 64.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M264660

7-Methoxy-3-methyl-6-[2-(quinolin-2-yl)ethoxy]quinazolin-4(3H)-one is a potent and selective compound in the Phosphodiesterase 10A (PDE10A) inhibitor lead series for schizophrenia therapy.

REFERENCES

• Helal, C.J. et al.: J. Med. Chem., 54, 4536 (2011)