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

• ChemBase ID: 223608
• Molecular Formular: C25H29N3O8S
• Molecular Mass: 531.57806
• Monoisotopic Mass: 531.1675359
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCN(C(=O)C2Oc3c(OC2)cccc3)CC1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCN(CC1)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C25H29N3O8S/c1-26-8-7-16-17(13-26)21(32-2)22-23(35-15-34-22)24(16)37(30,31)28-11-9-27(10-12-28)25(29)20-14-33-18-5-3-4-6-19(18)36-20/h3-6,20H,7-15H2,1-2H3
• InChIKey: XJRCKFTZNNPUPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279518
• PubChem CID: 49652357

CALCULATED PROPERTIES

• Acid pKa: 12.669662
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 0.4097421
• LogD (pH = 7.4): 0.93396586
• Log P: 0.94715375
• Molar Refractivity: 132.6146 cm^3
• Polarizability: 52.393414 Å^3
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds