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

• ChemBase ID: 218055
• Molecular Formular: C26H27N3O4
• Molecular Mass: 445.51028
• Monoisotopic Mass: 445.20015636
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCN(c3ncccc3)CC1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C26H27N3O4/c1-16-15-32-24-18(3)25-21(14-20(16)24)17(2)19(26(31)33-25)7-8-23(30)29-12-10-28(11-13-29)22-6-4-5-9-27-22/h4-6,9,14-15H,7-8,10-13H2,1-3H3
• InChIKey: YOLQITULJBJVND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273965
• PubChem CID: 16408037

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1215618
• LogD (pH = 7.4): 3.9466646
• Log P: 3.988601
• Molar Refractivity: 126.2994 cm^3
• Polarizability: 48.64908 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