ethyl 1-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-3-carboxylate

• ChemBase ID: 219374
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C25H29NO6/c1-5-30-24(28)17-7-6-10-26(13-17)23(27)9-8-18-15(3)20-11-19-14(2)16(4)31-21(19)12-22(20)32-25(18)29/h11-12,17H,5-10,13H2,1-4H3
• InChIKey: YKWNMRRPEIHVQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanoyl)piperidine-3-carboxylate

Database IDs

• PubChem SID: 164275284
• PubChem CID: 16409279

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2914338
• LogD (pH = 7.4): 3.291436
• Log P: 3.291436
• Molar Refractivity: 119.4483 cm^3
• Polarizability: 46.951992 Å^3
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds