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

• ChemBase ID: 222730
• Molecular Formular: C23H22N4O5
• Molecular Mass: 434.44458
• Monoisotopic Mass: 434.15901982
• SMILES: n1c(C(=O)Nc2c3c(c(c4c2CCN(C4)C)OC)OCO3)c(=O)ccn1c1ccccc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1nn(ccc1=O)c1ccccc1
• InChI: InChI=1S/C23H22N4O5/c1-26-10-8-15-16(12-26)20(30-2)22-21(31-13-32-22)18(15)24-23(29)19-17(28)9-11-27(25-19)14-6-4-3-5-7-14/h3-7,9,11H,8,10,12-13H2,1-2H3,(H,24,29)
• InChIKey: KMKBILPQDFHLPI-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}-4-oxo-1-phenyl-1,4-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-4-oxo-1-phenylpyridazine-3-carboxamide

Database IDs

• PubChem SID: 164278640
• PubChem CID: 39378445

CALCULATED PROPERTIES

• Acid pKa: 11.137878
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.607369
• LogD (pH = 7.4): 3.2127373
• Log P: 3.229949
• Molar Refractivity: 129.6025 cm^3
• Polarizability: 44.389572 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds