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

• ChemBase ID: 224072
• Molecular Formular: C22H32N4O6S
• Molecular Mass: 480.57768
• Monoisotopic Mass: 480.20425576
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCN(CC(=O)N2CCCC2)CC1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C22H32N4O6S/c1-23-8-5-16-17(13-23)19(30-2)20-21(32-15-31-20)22(16)33(28,29)26-11-9-24(10-12-26)14-18(27)25-6-3-4-7-25/h3-15H2,1-2H3
• InChIKey: VTTBUTHGKDZSIZ-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]-1-(pyrrolidin-1-yl)ethan-1-one
• 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)-1-(pyrrolidin-1-yl)ethanone

Database IDs

• PubChem SID: 164279982
• PubChem CID: 49652710

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -0.79703087
• LogD (pH = 7.4): -0.16988483
• Log P: -0.15521394
• Molar Refractivity: 123.383 cm^3
• Polarizability: 48.458218 Å^3
• Polar Surface Area: 91.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds