6-[(10aS)-7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanoic acid

• ChemBase ID: 219888
• Molecular Formular: C19H24N2O6
• Molecular Mass: 376.40366
• Monoisotopic Mass: 376.1634365
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCCCCC(=O)O
• Canonical SMILES: COc1cc2CN3C(=O)N(C(=O)[C@@H]3Cc2cc1OC)CCCCCC(=O)O
• InChI: InChI=1S/C19H24N2O6/c1-26-15-9-12-8-14-18(24)20(7-5-3-4-6-17(22)23)19(25)21(14)11-13(12)10-16(15)27-2/h9-10,14H,3-8,11H2,1-2H3,(H,22,23)/t14-/m0/s1
• InChIKey: NEMXCXHFEIZURY-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(10aS)-7,8-dimethoxy-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanoic acid
• IUPAC Traditional name: 6-[(10aS)-7,8-dimethoxy-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanoic acid

Database IDs

• PubChem SID: 164275798
• PubChem CID: 17571763

CALCULATED PROPERTIES

• Acid pKa: 4.0047245
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.04595544
• LogD (pH = 7.4): -1.6054522
• Log P: 1.5509017
• Molar Refractivity: 96.1744 cm^3
• Polarizability: 37.19348 Å^3
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds