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

• ChemBase ID: 222618
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: c12n(c(=O)c3c(c2)cccc3)CCN1C(=O)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCn2c1cc1ccccc1c2=O
• InChI: InChI=1S/C20H18N2O4/c1-25-16-9-5-8-15(18(16)26-2)20(24)22-11-10-21-17(22)12-13-6-3-4-7-14(13)19(21)23/h3-9,12H,10-11H2,1-2H3
• InChIKey: YZYBSAXVQNGHEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278528
• PubChem CID: 39378298

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.456536
• LogD (pH = 7.4): 2.456536
• Log P: 2.456536
• Molar Refractivity: 107.2369 cm^3
• Polarizability: 36.37808 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds