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

• ChemBase ID: 219713
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: c12c(c(c3c(c1OC)OCO3)CNC(=O)NC1CCCCC1)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)CNC(=O)NC1CCCCC1
• InChI: InChI=1S/C20H29N3O4/c1-23-9-8-14-15(10-21-20(24)22-13-6-4-3-5-7-13)18-19(27-12-26-18)17(25-2)16(14)11-23/h13H,3-12H2,1-2H3,(H2,21,22,24)
• InChIKey: QEWNHRIFQWUWGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275623
• PubChem CID: 16409605

CALCULATED PROPERTIES

• Acid pKa: 14.560037
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.4681391
• LogD (pH = 7.4): 1.8843596
• Log P: 2.0541093
• Molar Refractivity: 102.6452 cm^3
• Polarizability: 39.75962 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds