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

• ChemBase ID: 208038
• Molecular Formular: C26H30N2O5
• Molecular Mass: 450.5268
• Monoisotopic Mass: 450.21547207
• SMILES: c12n(c(=O)nc(c1)Oc1ccc(cc1)OCCCCCC)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: CCCCCCOc1ccc(cc1)Oc1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC
• InChI: InChI=1S/C26H30N2O5/c1-4-5-6-7-14-32-19-8-10-20(11-9-19)33-25-17-22-21-16-24(31-3)23(30-2)15-18(21)12-13-28(22)26(29)27-25/h8-11,15-17H,4-7,12-14H2,1-3H3
• InChIKey: FDZAHBMSNBFMFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263948
• PubChem CID: 1782383

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.617554
• LogD (pH = 7.4): 4.617554
• Log P: 4.617554
• Molar Refractivity: 126.9055 cm^3
• Polarizability: 48.710262 Å^3
• Polar Surface Area: 69.59 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds