3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-2-methyl-6,8-bis[(4-methylpiperazin-1-yl)methyl]-4H-chromen-4-one

• ChemBase ID: 197978
• Molecular Formular: C30H40N4O6
• Molecular Mass: 552.6618
• Monoisotopic Mass: 552.29478502
• SMILES: c12c(c(c(c(c2O)CN2CCN(CC2)C)O)CN2CCN(CC2)C)oc(c(c1=O)c1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)c(O)c(c(c2CN1CCN(CC1)C)O)CN1CCN(CC1)C
• InChI: InChI=1S/C30H40N4O6/c1-19-25(20-6-7-23(38-4)24(16-20)39-5)29(37)26-28(36)21(17-33-12-8-31(2)9-13-33)27(35)22(30(26)40-19)18-34-14-10-32(3)11-15-34/h6-7,16,35-36H,8-15,17-18H2,1-5H3
• InChIKey: CXJMCFAYCWXUBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-2-methyl-6,8-bis[(4-methylpiperazin-1-yl)methyl]-4H-chromen-4-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-2-methyl-6,8-bis[(4-methylpiperazin-1-yl)methyl]chromen-4-one

Database IDs

• PubChem SID: 164253888
• PubChem CID: 5135749

CALCULATED PROPERTIES

• Acid pKa: 4.5586286
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): -0.22206835
• LogD (pH = 7.4): 1.2223802
• Log P: 1.0831186
• Molar Refractivity: 157.6331 cm^3
• Polarizability: 60.1001 Å^3
• Polar Surface Area: 98.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds