1-(2-bromophenyl)-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}urea

• ChemBase ID: 190225
• Molecular Formular: C19H20BrN3O4
• Molecular Mass: 434.2838
• Monoisotopic Mass: 433.06371814
• SMILES: c12C(NC(=O)Nc3c(Br)cccc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2NC(=O)Nc2ccccc2Br)C)cc2c1OCO2
• InChI: InChI=1S/C19H20BrN3O4/c1-23-8-7-11-9-14-16(27-10-26-14)17(25-2)15(11)18(23)22-19(24)21-13-6-4-3-5-12(13)20/h3-6,9,18H,7-8,10H2,1-2H3,(H2,21,22,24)
• InChIKey: WZFXOMDOOIYAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246135
• PubChem CID: 3814468

CALCULATED PROPERTIES

• Acid pKa: 12.281611
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3339067
• LogD (pH = 7.4): 3.4427009
• Log P: 3.4442859
• Molar Refractivity: 105.0262 cm^3
• Polarizability: 40.008316 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds