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

• ChemBase ID: 223355
• Molecular Formular: C18H26N2O5S
• Molecular Mass: 382.47444
• Monoisotopic Mass: 382.15624294
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCCCCC1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C18H26N2O5S/c1-19-10-7-13-14(11-19)15(23-2)16-17(25-12-24-16)18(13)26(21,22)20-8-5-3-4-6-9-20/h3-12H2,1-2H3
• InChIKey: MFHIMSZTCICWKB-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)azepane
• IUPAC Traditional name: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-ylsulfonyl}azepane

Database IDs

• PubChem SID: 164279265
• PubChem CID: 49652160

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2308587
• LogD (pH = 7.4): 1.7552195
• Log P: 1.768411
• Molar Refractivity: 98.8347 cm^3
• Polarizability: 39.0461 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds