N-[3-(dimethylamino)propyl]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide

• ChemBase ID: 223951
• Molecular Formular: C17H27N3O5S
• Molecular Mass: 385.47838
• Monoisotopic Mass: 385.16714198
• SMILES: c1(S(=O)(=O)NCCCN(C)C)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NCCCN(C)C
• InChI: InChI=1S/C17H27N3O5S/c1-19(2)8-5-7-18-26(21,22)17-12-6-9-20(3)10-13(12)14(23-4)15-16(17)25-11-24-15/h18H,5-11H2,1-4H3
• InChIKey: OMSDUQVOIJOSAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]-4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide

Database IDs

• PubChem SID: 164279861
• PubChem CID: 49652611

CALCULATED PROPERTIES

• Acid pKa: 9.8846655
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.5317152
• LogD (pH = 7.4): -1.5712969
• Log P: -0.105835006
• Molar Refractivity: 100.0795 cm^3
• Polarizability: 39.459717 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds