methyl 1-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylate

• ChemBase ID: 219769
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C24H27NO6/c1-13-15(3)30-20-12-21-19(11-18(13)20)14(2)17(24(28)31-21)5-6-22(26)25-9-7-16(8-10-25)23(27)29-4/h11-12,16H,5-10H2,1-4H3
• InChIKey: KFDZWAXFCGALDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxylate

Database IDs

• PubChem SID: 164275679
• PubChem CID: 16409660

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7787182
• LogD (pH = 7.4): 2.7787206
• Log P: 2.7787206
• Molar Refractivity: 114.8537 cm^3
• Polarizability: 45.113735 Å^3
• Polar Surface Area: 86.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds