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

• ChemBase ID: 224084
• Molecular Formular: C23H29N3O5S
• Molecular Mass: 459.55846
• Monoisotopic Mass: 459.18279204
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCN(CC1)Cc1ccccc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O5S/c1-24-9-8-18-19(15-24)20(29-2)21-22(31-16-30-21)23(18)32(27,28)26-12-10-25(11-13-26)14-17-6-4-3-5-7-17/h3-7H,8-16H2,1-2H3
• InChIKey: GSQXYCWJCZBAHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-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-benzyl-4-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-ylsulfonyl}piperazine

Database IDs

• PubChem SID: 164279994
• PubChem CID: 49652719

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.85329765
• LogD (pH = 7.4): 2.013051
• Log P: 2.045069
• Molar Refractivity: 122.7544 cm^3
• Polarizability: 48.287556 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds