methyl 4-{7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl}butanoate

• ChemBase ID: 220131
• Molecular Formular: C18H22N2O6
• Molecular Mass: 362.37708
• Monoisotopic Mass: 362.14778643
• SMILES: N1(C(=O)N2C(C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCN1C(=O)C2N(C1=O)Cc1c(C2)cc(c(c1)OC)OC
• InChI: InChI=1S/C18H22N2O6/c1-24-14-8-11-7-13-17(22)19(6-4-5-16(21)26-3)18(23)20(13)10-12(11)9-15(14)25-2/h8-9,13H,4-7,10H2,1-3H3
• InChIKey: DFGNUBUAXFXLHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl}butanoate
• IUPAC Traditional name: methyl 4-{7,8-dimethoxy-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl}butanoate

Database IDs

• PubChem SID: 164276041
• PubChem CID: 17571977

CALCULATED PROPERTIES

• Acid pKa: 15.046069
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8076584
• LogD (pH = 7.4): 0.8076583
• Log P: 0.8076584
• Molar Refractivity: 91.7415 cm^3
• Polarizability: 35.607414 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds