2-[(6-aminohexyl)amino]-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase ID: 207929
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c12n(c(=O)nc(c1)NCCCCCCN)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c3cc(NCCCCCCN)nc(=O)n3CCc2cc1OC
• InChI: InChI=1S/C20H28N4O3/c1-26-17-11-14-7-10-24-16(15(14)12-18(17)27-2)13-19(23-20(24)25)22-9-6-4-3-5-8-21/h11-13H,3-10,21H2,1-2H3,(H,22,23,25)
• InChIKey: YISOZQROOYKWJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-aminohexyl)amino]-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC Traditional name: 2-[(6-aminohexyl)amino]-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

Database IDs

• PubChem SID: 164263839
• PubChem CID: 1781850

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.068365
• LogD (pH = 7.4): -1.6485661
• Log P: 0.95564574
• Molar Refractivity: 106.2007 cm^3
• Polarizability: 40.431835 Å^3
• Polar Surface Area: 89.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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