ethyl 4-[(10aR)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]benzoate

• ChemBase ID: 193092
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: N1(C(=O)N2[C@@H](C1=O)Cc1c(C2)cccc1)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C20H18N2O4/c1-2-26-19(24)13-7-9-16(10-8-13)22-18(23)17-11-14-5-3-4-6-15(14)12-21(17)20(22)25/h3-10,17H,2,11-12H2,1H3/t17-/m1/s1
• InChIKey: YOLATPGKMIYFSE-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(10aR)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]benzoate
• IUPAC Traditional name: ethyl 4-[(10aR)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]benzoate

Database IDs

• PubChem SID: 164249002
• PubChem CID: 6574682

CALCULATED PROPERTIES

• Acid pKa: 13.1295185
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.991693
• LogD (pH = 7.4): 2.991692
• Log P: 2.991693
• Molar Refractivity: 95.0585 cm^3
• Polarizability: 36.343212 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds