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

• ChemBase ID: 219677
• 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(CCc2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCc1ccccn1)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)7-8-27(32)31-14-12-30(13-15-31)11-9-21-6-4-5-10-29-21/h4-6,10,16-17H,7-9,11-15H2,1-3H3
• InChIKey: ONULKYNYUXAHKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275587
• PubChem CID: 16409568

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8971506
• LogD (pH = 7.4): 3.1322327
• Log P: 3.2321208
• Molar Refractivity: 134.3857 cm^3
• Polarizability: 52.641228 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