N-{1-[(5Z)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]-4-methyl-2-oxopentan-3-yl}benzamide

• ChemBase ID: 215686
• Molecular Formular: C23H24N2O4
• Molecular Mass: 392.44766
• Monoisotopic Mass: 392.17360726
• SMILES: C\1(=C\C(=O)C(NC(=O)c2ccccc2)C(C)C)/c2cc3c(cc2CCN1)OCO3
• Canonical SMILES: CC(C(C(=O)/C=C/1\NCCc2c1cc1OCOc1c2)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C23H24N2O4/c1-14(2)22(25-23(27)15-6-4-3-5-7-15)19(26)12-18-17-11-21-20(28-13-29-21)10-16(17)8-9-24-18/h3-7,10-12,14,22,24H,8-9,13H2,1-2H3,(H,25,27)/b18-12-
• InChIKey: ANIFUBFDNVFJEE-PDGQHHTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(5Z)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]-4-methyl-2-oxopentan-3-yl}benzamide
• IUPAC Traditional name: N-{1-[(5Z)-2H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidene]-4-methyl-2-oxopentan-3-yl}benzamide

Database IDs

• PubChem SID: 164271596
• PubChem CID: 16406251

CALCULATED PROPERTIES

• Acid pKa: 15.052961
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3728142
• LogD (pH = 7.4): 3.3757987
• Log P: 3.375837
• Molar Refractivity: 110.9754 cm^3
• Polarizability: 42.024395 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds