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

• ChemBase ID: 119810
• Molecular Formular: C16H18N2O6
• Molecular Mass: 334.32392
• Monoisotopic Mass: 334.11648631
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCC(=O)O
• Canonical SMILES: COc1cc2CN3C(=O)N(C(=O)[C@@H]3Cc2cc1OC)CCC(=O)O
• InChI: InChI=1S/C16H18N2O6/c1-23-12-6-9-5-11-15(21)17(4-3-14(19)20)16(22)18(11)8-10(9)7-13(12)24-2/h6-7,11H,3-5,8H2,1-2H3,(H,19,20)/t11-/m0/s1
• InChIKey: PCVHDVXANQFIOQ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107926
• PubChem CID: 17571565

CALCULATED PROPERTIES

• Acid pKa: 3.7364788
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.3904591
• LogD (pH = 7.4): -2.9173038
• Log P: 0.37310308
• Molar Refractivity: 82.2174 cm^3
• Polarizability: 31.718536 Å^3
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds