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

• ChemBase ID: 223748
• Molecular Formular: C24H36N4O6S
• Molecular Mass: 508.63084
• Monoisotopic Mass: 508.23555589
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCN(CC(=O)N2CCCCCC2)CC1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCN(CC1)CC(=O)N1CCCCCC1
• InChI: InChI=1S/C24H36N4O6S/c1-25-10-7-18-19(15-25)21(32-2)22-23(34-17-33-22)24(18)35(30,31)28-13-11-26(12-14-28)16-20(29)27-8-5-3-4-6-9-27/h3-17H2,1-2H3
• InChIKey: NAEQNAHBLPRMJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279658
• PubChem CID: 49652460

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 0.09485839
• LogD (pH = 7.4): 0.71929634
• Log P: 0.7339234
• Molar Refractivity: 132.585 cm^3
• Polarizability: 52.121227 Å^3
• Polar Surface Area: 91.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds