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

• ChemBase ID: 219271
• Molecular Formular: C26H27N3O4
• Molecular Mass: 445.51028
• Monoisotopic Mass: 445.20015636
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C26H27N3O4/c1-16-18(3)32-22-15-23-21(14-20(16)22)17(2)19(26(31)33-23)7-8-25(30)29-12-10-28(11-13-29)24-6-4-5-9-27-24/h4-6,9,14-15H,7-8,10-13H2,1-3H3
• InChIKey: URBVIUXMNISQPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275181
• PubChem CID: 16409184

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8077018
• LogD (pH = 7.4): 3.6328046
• Log P: 3.6747408
• Molar Refractivity: 126.4079 cm^3
• Polarizability: 48.646423 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