2,3,5,9-tetramethyl-6-(2-oxo-2-{4-[2-(pyridin-2-yl)ethyl]piperazin-1-yl}ethyl)-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 218469
• Molecular Formular: C28H31N3O4
• Molecular Mass: 473.56344
• Monoisotopic Mass: 473.23145649
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1CCN(CCc3ncccc3)CC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(N1CCN(CC1)CCc1ccccn1)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C28H31N3O4/c1-17-20(4)34-26-19(3)27-23(15-22(17)26)18(2)24(28(33)35-27)16-25(32)31-13-11-30(12-14-31)10-8-21-7-5-6-9-29-21/h5-7,9,15H,8,10-14,16H2,1-4H3
• InChIKey: PJONDPZKMRWHRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,9-tetramethyl-6-(2-oxo-2-{4-[2-(pyridin-2-yl)ethyl]piperazin-1-yl}ethyl)-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 2,3,5,9-tetramethyl-6-(2-oxo-2-{4-[2-(pyridin-2-yl)ethyl]piperazin-1-yl}ethyl)furo[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164274379
• PubChem CID: 16408431

CALCULATED PROPERTIES

• Acid pKa: 14.713977
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.937806
• LogD (pH = 7.4): 3.194808
• Log P: 3.3009734
• Molar Refractivity: 134.8259 cm^3
• Polarizability: 52.56496 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds