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

• ChemBase ID: 198935
• Molecular Formular: C23H32N4O4
• Molecular Mass: 428.52458
• Monoisotopic Mass: 428.24235552
• SMILES: c12n(c(=O)nc(c1)NCCCCCCNC(=O)CC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCC(=O)NCCCCCCNc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C23H32N4O4/c1-4-22(28)25-11-8-6-5-7-10-24-21-15-18-17-14-20(31-3)19(30-2)13-16(17)9-12-27(18)23(29)26-21/h13-15H,4-12H2,1-3H3,(H,25,28)(H,24,26,29)
• InChIKey: FHQZGRFRWINRIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254845
• PubChem CID: 1803264

CALCULATED PROPERTIES

• Acid pKa: 16.06049
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.4750075
• LogD (pH = 7.4): 1.4750279
• Log P: 1.4750283
• Molar Refractivity: 120.2714 cm^3
• Polarizability: 45.65282 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds