3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-1-phenylurea

• ChemBase ID: 222563
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c12c(c(c3c(c1OC)OCO3)NC(=O)Nc1ccccc1)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)Nc1ccccc1
• InChI: InChI=1S/C19H21N3O4/c1-22-9-8-13-14(10-22)16(24-2)18-17(25-11-26-18)15(13)21-19(23)20-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H2,20,21,23)
• InChIKey: CEXIDRPNSNRSDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-1-phenylurea
• IUPAC Traditional name: 3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-1-phenylurea

Database IDs

• PubChem SID: 164278473
• PubChem CID: 39378235

CALCULATED PROPERTIES

• Acid pKa: 10.723617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3421919
• LogD (pH = 7.4): 2.4865117
• Log P: 2.5655026
• Molar Refractivity: 100.1352 cm^3
• Polarizability: 37.16605 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds