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

• ChemBase ID: 220547
• Molecular Formular: C24H25N3O7
• Molecular Mass: 467.4712
• Monoisotopic Mass: 467.16925016
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cc(c(c1)OC)OC)CCCC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc2CN3C(=O)N(C(=O)[C@@H]3Cc2cc1OC)CCCC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H25N3O7/c1-31-19-9-14-8-17-23(29)26(24(30)27(17)12-15(14)10-20(19)32-2)7-3-4-22(28)25-16-5-6-18-21(11-16)34-13-33-18/h5-6,9-11,17H,3-4,7-8,12-13H2,1-2H3,(H,25,28)/t17-/m0/s1
• InChIKey: ULJAYBHMAQFURW-KRWDZBQOSA-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]-N-(2H-1,3-benzodioxol-5-yl)butanamide
• IUPAC Traditional name: 4-[(10aS)-7,8-dimethoxy-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]-N-(2H-1,3-benzodioxol-5-yl)butanamide

Database IDs

• PubChem SID: 164276457
• PubChem CID: 17572343

CALCULATED PROPERTIES

• Acid pKa: 14.160859
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7192997
• LogD (pH = 7.4): 1.7192996
• Log P: 1.7192997
• Molar Refractivity: 121.0166 cm^3
• Polarizability: 46.25402 Å^3
• Polar Surface Area: 106.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds