(10aS)-2-[(3,4-dimethoxyphenyl)methyl]-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione

• ChemBase ID: 193288
• Molecular Formular: C20H20N2O4
• Molecular Mass: 352.3838
• Monoisotopic Mass: 352.14230713
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C20H20N2O4/c1-25-17-8-7-13(9-18(17)26-2)11-22-19(23)16-10-14-5-3-4-6-15(14)12-21(16)20(22)24/h3-9,16H,10-12H2,1-2H3/t16-/m0/s1
• InChIKey: UJVVOGDQRRQVMU-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10aS)-2-[(3,4-dimethoxyphenyl)methyl]-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione
• IUPAC Traditional name: (10aS)-2-[(3,4-dimethoxyphenyl)methyl]-5H,10H,10aH-imidazolidino[1,5-b]isoquinoline-1,3-dione

Database IDs

• PubChem SID: 164249198
• PubChem CID: 7082299

CALCULATED PROPERTIES

• Acid pKa: 15.0228
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.38258
• LogD (pH = 7.4): 2.38258
• Log P: 2.38258
• Molar Refractivity: 96.046 cm^3
• Polarizability: 36.971848 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds