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

• ChemBase ID: 223561
• Molecular Formular: C22H27N3O5S
• Molecular Mass: 445.53188
• Monoisotopic Mass: 445.16714198
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCN(CC1)c1ccccc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H27N3O5S/c1-23-9-8-17-18(14-23)19(28-2)20-21(30-15-29-20)22(17)31(26,27)25-12-10-24(11-13-25)16-6-4-3-5-7-16/h3-7H,8-15H2,1-2H3
• InChIKey: ACVLNBZZRODKQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279471
• PubChem CID: 49652319

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.6739469
• LogD (pH = 7.4): 2.198526
• Log P: 2.211716
• Molar Refractivity: 118.6403 cm^3
• Polarizability: 46.07748 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