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

• ChemBase ID: 200270
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: c12n(c(=O)nc(c1)NCCCCCCNC(=O)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(NCCCCCCNC(=O)C)nc1=O
• InChI: InChI=1S/C22H30N4O4/c1-15(27)23-9-6-4-5-7-10-24-21-14-18-17-13-20(30-3)19(29-2)12-16(17)8-11-26(18)22(28)25-21/h12-14H,4-11H2,1-3H3,(H,23,27)(H,24,25,28)
• InChIKey: GKAGDJGSCNMTEX-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]acetamide
• IUPAC Traditional name: N-[6-({9,10-dimethoxy-4-oxo-6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}amino)hexyl]acetamide

Database IDs

• PubChem SID: 164256180
• PubChem CID: 40600256

CALCULATED PROPERTIES

• Acid pKa: 16.061085
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.77447194
• LogD (pH = 7.4): 0.7744921
• Log P: 0.7744924
• Molar Refractivity: 115.6445 cm^3
• Polarizability: 43.815918 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Tautomers
• Classification: Derivatives & analogs of Natural Compounds