N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2,1,3-benzothiadiazole-5-carboxamide

• ChemBase ID: 222519
• Molecular Formular: C19H18N4O4S
• Molecular Mass: 398.43562
• Monoisotopic Mass: 398.10487608
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1cc2c(nsn2)cc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H18N4O4S/c1-23-6-5-11-12(8-23)16(25-2)18-17(26-9-27-18)15(11)20-19(24)10-3-4-13-14(7-10)22-28-21-13/h3-4,7H,5-6,8-9H2,1-2H3,(H,20,24)
• InChIKey: BXOYDWJALDWQIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2,1,3-benzothiadiazole-5-carboxamide
• IUPAC Traditional name: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2,1,3-benzothiadiazole-5-carboxamide

Database IDs

• PubChem SID: 164278429
• PubChem CID: 39378181

CALCULATED PROPERTIES

• Acid pKa: 10.221529
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.4237875
• LogD (pH = 7.4): 2.5745275
• Log P: 2.6556072
• Molar Refractivity: 106.1563 cm^3
• Polarizability: 40.50614 Å^3
• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds