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

• ChemBase ID: 219317
• Molecular Formular: C29H33N3O4
• Molecular Mass: 487.59002
• Monoisotopic Mass: 487.24710655
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCN(CCc3ncccc3)CC1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(N1CCN(CC1)CCc1ccccn1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C29H33N3O4/c1-18-21(4)35-27-20(3)28-25(17-24(18)27)19(2)23(29(34)36-28)8-9-26(33)32-15-13-31(14-16-32)12-10-22-7-5-6-11-30-22/h5-7,11,17H,8-10,12-16H2,1-4H3
• InChIKey: FPUGOMGJDCQEIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5,9-tetramethyl-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: 2,3,5,9-tetramethyl-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: 164275227
• PubChem CID: 16409225

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.410572
• LogD (pH = 7.4): 3.645654
• Log P: 3.7455423
• Molar Refractivity: 139.4269 cm^3
• Polarizability: 54.40769 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