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

• ChemBase ID: 222530
• Molecular Formular: C15H20ClN3O4
• Molecular Mass: 341.79
• Monoisotopic Mass: 341.11423382
• SMILES: c12c(c(c3c(c1OC)OCO3)NC(=O)NCCCl)CCN(C2)C
• Canonical SMILES: ClCCNC(=O)Nc1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C15H20ClN3O4/c1-19-6-3-9-10(7-19)12(21-2)14-13(22-8-23-14)11(9)18-15(20)17-5-4-16/h3-8H2,1-2H3,(H2,17,18,20)
• InChIKey: BNFRKZNACMOFKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278440
• PubChem CID: 39378193

CALCULATED PROPERTIES

• Acid pKa: 11.950122
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.013188469
• LogD (pH = 7.4): 1.133215
• Log P: 1.212424
• Molar Refractivity: 87.9201 cm^3
• Polarizability: 33.17858 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds