methyl 3-{7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl}propanoate

• ChemBase ID: 220017
• Molecular Formular: C17H20N2O6
• Molecular Mass: 348.3505
• Monoisotopic Mass: 348.13213637
• SMILES: N1(C(=O)N2C(C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1C(=O)C2N(C1=O)Cc1c(C2)cc(c(c1)OC)OC
• InChI: InChI=1S/C17H20N2O6/c1-23-13-7-10-6-12-16(21)18(5-4-15(20)25-3)17(22)19(12)9-11(10)8-14(13)24-2/h7-8,12H,4-6,9H2,1-3H3
• InChIKey: GTQYSCDJDNLNSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl}propanoate
• IUPAC Traditional name: methyl 3-{7,8-dimethoxy-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl}propanoate

Database IDs

• PubChem SID: 164275927
• PubChem CID: 17571878

CALCULATED PROPERTIES

• Acid pKa: 15.045126
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.51899713
• LogD (pH = 7.4): 0.51899713
• Log P: 0.51899713
• Molar Refractivity: 86.9865 cm^3
• Polarizability: 33.78112 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds