2-hydroxy-9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinoline-1-carbaldehyde

• ChemBase ID: 203655
• Molecular Formular: C15H14N2O5
• Molecular Mass: 302.28206
• Monoisotopic Mass: 302.09027156
• SMILES: c12n(c(=O)nc(c1C=O)O)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2c(C=O)c(O)nc1=O
• InChI: InChI=1S/C15H14N2O5/c1-21-11-5-8-3-4-17-13(9(8)6-12(11)22-2)10(7-18)14(19)16-15(17)20/h5-7H,3-4H2,1-2H3,(H,16,19,20)
• InChIKey: HBJHUJYZKAJOFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinoline-1-carbaldehyde
• IUPAC Traditional name: 2-hydroxy-9,10-dimethoxy-4-oxo-6H,7H-pyrimido[4,3-a]isoquinoline-1-carbaldehyde

Database IDs

• PubChem SID: 164259565
• PubChem CID: 1766780

CALCULATED PROPERTIES

• Acid pKa: 6.2311254
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.11300242
• LogD (pH = 7.4): -1.0085056
• Log P: 0.18696322
• Molar Refractivity: 78.2557 cm^3
• Polarizability: 29.163269 Å^3
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds