6-ethyl-7-hydroxy-2-methyl-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]-4H-chromen-4-one

• ChemBase ID: 191261
• Molecular Formular: C26H30N4O3
• Molecular Mass: 446.5414
• Monoisotopic Mass: 446.23179084
• SMILES: c1(c2c(=O)c3c(c(c(c(c3)CC)O)CN3CCN(CC3)C)oc2C)nc2c(n1C)cccc2
• Canonical SMILES: CCc1cc2c(c(c1O)CN1CCN(CC1)C)oc(c(c2=O)c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C26H30N4O3/c1-5-17-14-18-24(32)22(26-27-20-8-6-7-9-21(20)29(26)4)16(2)33-25(18)19(23(17)31)15-30-12-10-28(3)11-13-30/h6-9,14,31H,5,10-13,15H2,1-4H3
• InChIKey: OQWZWMPTTGJXDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-7-hydroxy-2-methyl-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]-4H-chromen-4-one
• IUPAC Traditional name: 6-ethyl-7-hydroxy-2-methyl-3-(1-methyl-1,3-benzodiazol-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]chromen-4-one

Database IDs

• PubChem SID: 164247171
• PubChem CID: 644994

CALCULATED PROPERTIES

• Acid pKa: 5.713352
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.283232
• LogD (pH = 7.4): 2.4796448
• Log P: 2.581187
• Molar Refractivity: 131.0596 cm^3
• Polarizability: 50.784264 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds