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

• ChemBase ID: 202228
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: c12n(c(=O)nc(c1)NC(CCCCCC)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCCCCCC(Nc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC)C
• InChI: InChI=1S/C22H31N3O3/c1-5-6-7-8-9-15(2)23-21-14-18-17-13-20(28-4)19(27-3)12-16(17)10-11-25(18)22(26)24-21/h12-15H,5-11H2,1-4H3,(H,23,24,26)
• InChIKey: HYJSFHZNSOEUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258138
• PubChem CID: 3804003

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3603249
• LogD (pH = 7.4): 3.3603497
• Log P: 3.36035
• Molar Refractivity: 111.6343 cm^3
• Polarizability: 42.58408 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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