4-[(10aS)-7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]butanoic acid

• ChemBase ID: 220191
• Molecular Formular: C17H20N2O6
• Molecular Mass: 348.3505
• Monoisotopic Mass: 348.13213637
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCCC(=O)O
• Canonical SMILES: COc1cc2CN3C(=O)N(C(=O)[C@@H]3Cc2cc1OC)CCCC(=O)O
• InChI: InChI=1S/C17H20N2O6/c1-24-13-7-10-6-12-16(22)18(5-3-4-15(20)21)17(23)19(12)9-11(10)8-14(13)25-2/h7-8,12H,3-6,9H2,1-2H3,(H,20,21)/t12-/m0/s1
• InChIKey: JEMAGXAQQLLWAC-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(10aS)-7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]butanoic acid
• IUPAC Traditional name: 4-[(10aS)-7,8-dimethoxy-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]butanoic acid

Database IDs

• PubChem SID: 164276101
• PubChem CID: 17572022

CALCULATED PROPERTIES

• Acid pKa: 3.923375
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9214089
• LogD (pH = 7.4): -2.539594
• Log P: 0.66176426
• Molar Refractivity: 86.9724 cm^3
• Polarizability: 33.5416 Å^3
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds