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

• ChemBase ID: 219367
• Molecular Formular: C25H25N3O4
• Molecular Mass: 431.4837
• Monoisotopic Mass: 431.1845063
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C25H25N3O4/c1-16-15-31-21-14-22-20(13-19(16)21)17(2)18(25(30)32-22)6-7-24(29)28-11-9-27(10-12-28)23-5-3-4-8-26-23/h3-5,8,13-15H,6-7,9-12H2,1-2H3
• InChIKey: QJWGLDGBFAOZFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275277
• PubChem CID: 16409272

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6081405
• LogD (pH = 7.4): 3.4332433
• Log P: 3.4751794
• Molar Refractivity: 121.2582 cm^3
• Polarizability: 46.88336 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds