1-(4-methoxybenzoyl)-1H,2H,3H,5H-imidazolidino[1,2-b]isoquinolin-5-one

• ChemBase ID: 222023
• Molecular Formular: C19H16N2O3
• Molecular Mass: 320.34194
• Monoisotopic Mass: 320.11609238
• SMILES: c12n(c(=O)c3c(c2)cccc3)CCN1C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCn2c1cc1ccccc1c2=O
• InChI: InChI=1S/C19H16N2O3/c1-24-15-8-6-13(7-9-15)18(22)20-10-11-21-17(20)12-14-4-2-3-5-16(14)19(21)23/h2-9,12H,10-11H2,1H3
• InChIKey: PNZJNRLOJHYEPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxybenzoyl)-1H,2H,3H,5H-imidazolidino[1,2-b]isoquinolin-5-one
• IUPAC Traditional name: 1-(4-methoxybenzoyl)-2H,3H-imidazolidino[1,2-b]isoquinolin-5-one

Database IDs

• PubChem SID: 164277933
• PubChem CID: 39377561

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6142073
• LogD (pH = 7.4): 2.6142073
• Log P: 2.6142073
• Molar Refractivity: 100.7737 cm^3
• Polarizability: 33.8432 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds