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

• ChemBase ID: 190059
• Molecular Formular: C19H20ClN3O4
• Molecular Mass: 389.8328
• Monoisotopic Mass: 389.11423382
• SMILES: c12C(NC(=O)Nc3c(Cl)cccc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2NC(=O)Nc2ccccc2Cl)C)cc2c1OCO2
• InChI: InChI=1S/C19H20ClN3O4/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: YVNJDYYYUXGMIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245969
• PubChem CID: 3802904

CALCULATED PROPERTIES

• Acid pKa: 12.079852
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1726298
• LogD (pH = 7.4): 3.278045
• Log P: 3.2795777
• Molar Refractivity: 102.2082 cm^3
• Polarizability: 39.091213 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