3,4,9-trimethyl-8-(2-oxo-2-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethyl)-7H-furo[2,3-f]chromen-7-one

• ChemBase ID: 217817
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: c1(c(c2c3c(c(cc2oc1=O)C)c(co3)C)C)CC(=O)N1CCN(CC1)CCc1ccncc1
• Canonical SMILES: O=C(N1CCN(CC1)CCc1ccncc1)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C27H29N3O4/c1-17-14-22-25(26-24(17)18(2)16-33-26)19(3)21(27(32)34-22)15-23(31)30-12-10-29(11-13-30)9-6-20-4-7-28-8-5-20/h4-5,7-8,14,16H,6,9-13,15H2,1-3H3
• InChIKey: GUNKDCKBZVCABR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,9-trimethyl-8-(2-oxo-2-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethyl)-7H-furo[2,3-f]chromen-7-one
• IUPAC Traditional name: 3,4,9-trimethyl-8-(2-oxo-2-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethyl)furo[2,3-f]chromen-7-one

Database IDs

• PubChem SID: 164273727
• PubChem CID: 16407811

CALCULATED PROPERTIES

• Acid pKa: 14.614702
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5211864
• LogD (pH = 7.4): 2.9316943
• Log P: 3.0715888
• Molar Refractivity: 130.254 cm^3
• Polarizability: 50.799973 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds