9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2H,3H,4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase ID: 105183
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: COc1cc2c(cc1OC)c1c/c(=N\c3c(C)cc(C)cc3C)/n(C)c(=O)n1CC2
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2c/c(=N\c2c(C)cc(cc2C)C)/n(c1=O)C
• InChI: InChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4/h9-13H,7-8H2,1-6H3
• InChIKey: MCMSJVMUSBZUCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2H,3H,4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC Traditional name: 9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• Synonyms: HL 725; TREQUINSIN

Database IDs

• CAS Number: 78416-81-6
• PubChem SID: 162093287
• PubChem CID: 5537

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3437095
• LogD (pH = 7.4): 4.5744534
• Log P: 4.578401
• Molar Refractivity: 121.551 cm^3
• Polarizability: 44.560085 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: UW7727000

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02159002

Purity: 98%
Specific and extremely potent cGMP-inhibited phosphodiesterase inhibitor.

REFERENCES

• Rupert, D. and Weithmann, K.U., Life Sci. , 31 : 2037, (1982).