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

• ChemBase ID: 223655
• Molecular Formular: C21H32N4O7S
• Molecular Mass: 484.56638
• Monoisotopic Mass: 484.19917038
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCN(CC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CN1CCN(CC1)S(=O)(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C21H32N4O7S/c1-23-6-4-15-16(12-23)18(30-3)19-20(32-14-31-19)21(15)33(27,28)25-9-7-24(8-10-25)13-17(26)22-5-11-29-2/h4-14H2,1-3H3,(H,22,26)
• InChIKey: VZNWNAZOOPEJAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279565
• PubChem CID: 49652392

CALCULATED PROPERTIES

• Acid pKa: 14.319783
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -1.4144077
• LogD (pH = 7.4): -0.8454506
• Log P: -0.83166295
• Molar Refractivity: 121.9888 cm^3
• Polarizability: 48.075665 Å^3
• Polar Surface Area: 109.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds