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

• ChemBase ID: 189830
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c12C(NC(=O)Nc3ccc(cc3)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2NC(=O)Nc2ccc(cc2)C)C)cc2c1OCO2
• InChI: InChI=1S/C20H23N3O4/c1-12-4-6-14(7-5-12)21-20(24)22-19-16-13(8-9-23(19)2)10-15-17(18(16)25-3)27-11-26-15/h4-7,10,19H,8-9,11H2,1-3H3,(H2,21,22,24)
• InChIKey: MVQSXTIYQKHEAV-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-5-yl}-1-(4-methylphenyl)urea
• IUPAC Traditional name: 3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(4-methylphenyl)urea

Database IDs

• PubChem SID: 164245740
• PubChem CID: 3823054

CALCULATED PROPERTIES

• Acid pKa: 13.78573
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0602207
• LogD (pH = 7.4): 3.1870718
• Log P: 3.1889546
• Molar Refractivity: 102.4446 cm^3
• Polarizability: 38.936573 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds