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

• ChemBase ID: 223759
• Molecular Formular: C18H27N3O5S
• Molecular Mass: 397.48908
• Monoisotopic Mass: 397.16714198
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)S(=O)(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C18H27N3O5S/c1-4-20-7-9-21(10-8-20)27(22,23)18-13-5-6-19(2)11-14(13)15(24-3)16-17(18)26-12-25-16/h4-12H2,1-3H3
• InChIKey: OYDRYJMXYOQTRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279669
• PubChem CID: 49652467

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.5840673
• LogD (pH = 7.4): 0.64127785
• Log P: 0.67740375
• Molar Refractivity: 102.8904 cm^3
• Polarizability: 40.575584 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds