4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-(2-oxo-2-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethyl)-2H-chromen-2-one

• ChemBase ID: 218012
• Molecular Formular: C28H33N3O4
• Molecular Mass: 475.57932
• Monoisotopic Mass: 475.24710655
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C)CC(=O)N1CCN(CC1)CCc1ccncc1
• Canonical SMILES: O=C(N1CCN(CC1)CCc1ccncc1)Cc1c(=O)oc2c(c1C)ccc(c2C)OCC(=C)C
• InChI: InChI=1S/C28H33N3O4/c1-19(2)18-34-25-6-5-23-20(3)24(28(33)35-27(23)21(25)4)17-26(32)31-15-13-30(14-16-31)12-9-22-7-10-29-11-8-22/h5-8,10-11H,1,9,12-18H2,2-4H3
• InChIKey: YODNJTAVOVLRGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-(2-oxo-2-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethyl)-2H-chromen-2-one
• IUPAC Traditional name: 4,8-dimethyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-(2-oxo-2-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethyl)chromen-2-one

Database IDs

• PubChem SID: 164273922
• PubChem CID: 16407998

CALCULATED PROPERTIES

• Acid pKa: 14.729287
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6655815
• LogD (pH = 7.4): 3.0760894
• Log P: 3.2159839
• Molar Refractivity: 136.2796 cm^3
• Polarizability: 52.46124 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds