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

• ChemBase ID: 219177
• Molecular Formular: C28H31N3O4
• Molecular Mass: 473.56344
• Monoisotopic Mass: 473.23145649
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N1CCN(CC1)CCc1ccncc1
• Canonical SMILES: O=C(N1CCN(CC1)CCc1ccncc1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C28H31N3O4/c1-18-20(3)34-25-17-26-24(16-23(18)25)19(2)22(28(33)35-26)4-5-27(32)31-14-12-30(13-15-31)11-8-21-6-9-29-10-7-21/h6-7,9-10,16-17H,4-5,8,11-15H2,1-3H3
• InChIKey: BHJRVBQQSBVLEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275087
• PubChem CID: 16409094

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6795363
• LogD (pH = 7.4): 3.07013
• Log P: 3.2022974
• Molar Refractivity: 134.9635 cm^3
• Polarizability: 52.63929 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds