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

• ChemBase ID: 205392
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C21H22N2O4/c1-26-18-8-7-14(11-19(18)27-2)9-10-22-20(24)17-12-15-5-3-4-6-16(15)13-23(17)21(22)25/h3-8,11,17H,9-10,12-13H2,1-2H3/t17-/m0/s1
• InChIKey: AEVLGUUMRHDJHT-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261302
• PubChem CID: 7091881

CALCULATED PROPERTIES

• Acid pKa: 15.031233
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6712413
• LogD (pH = 7.4): 2.6712413
• Log P: 2.6712413
• Molar Refractivity: 100.801 cm^3
• Polarizability: 38.811764 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds