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

• ChemBase ID: 223288
• Molecular Formular: C24H27N3O5S2
• Molecular Mass: 501.61828
• Monoisotopic Mass: 501.13921298
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCC(c2nc3c(s2)cccc3)CC1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCC(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C24H27N3O5S2/c1-26-10-9-16-17(13-26)20(30-2)21-22(32-14-31-21)23(16)34(28,29)27-11-7-15(8-12-27)24-25-18-5-3-4-6-19(18)33-24/h3-6,15H,7-14H2,1-2H3
• InChIKey: IRMQOCWIFBOWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279198
• PubChem CID: 49652115

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.468829
• LogD (pH = 7.4): 2.9932766
• Log P: 3.006469
• Molar Refractivity: 129.3993 cm^3
• Polarizability: 52.06279 Å^3
• Polar Surface Area: 81.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds