butyl 4-({9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}amino)benzoate

• ChemBase ID: 202902
• Molecular Formular: C25H27N3O5
• Molecular Mass: 449.49898
• Monoisotopic Mass: 449.19507098
• SMILES: c12n(c(=O)nc(c1)Nc1ccc(C(=O)OCCCC)cc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)Nc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C25H27N3O5/c1-4-5-12-33-24(29)16-6-8-18(9-7-16)26-23-15-20-19-14-22(32-3)21(31-2)13-17(19)10-11-28(20)25(30)27-23/h6-9,13-15H,4-5,10-12H2,1-3H3,(H,26,27,30)
• InChIKey: RWRZKUZAAPOYQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 4-({9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}amino)benzoate
• IUPAC Traditional name: butyl 4-({9,10-dimethoxy-4-oxo-6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}amino)benzoate

Database IDs

• PubChem SID: 164258812
• PubChem CID: 1764956

CALCULATED PROPERTIES

• Acid pKa: 19.301348
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5200136
• LogD (pH = 7.4): 3.5200143
• Log P: 3.5200143
• Molar Refractivity: 126.9962 cm^3
• Polarizability: 47.404507 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds