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

• ChemBase ID: 224028
• Molecular Formular: C19H29N3O6S
• Molecular Mass: 427.51506
• Monoisotopic Mass: 427.17770666
• SMILES: c1(S(=O)(=O)NCCCN2CCOCC2)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C19H29N3O6S/c1-21-7-4-14-15(12-21)16(25-2)17-18(28-13-27-17)19(14)29(23,24)20-5-3-6-22-8-10-26-11-9-22/h20H,3-13H2,1-2H3
• InChIKey: AQDOKLOKHFEXRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279938
• PubChem CID: 49652676

CALCULATED PROPERTIES

• Acid pKa: 9.75485
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.1480082
• LogD (pH = 7.4): 0.072353266
• Log P: 0.10990394
• Molar Refractivity: 109.154 cm^3
• Polarizability: 43.135742 Å^3
• Polar Surface Area: 89.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds