1-(3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxamide

• ChemBase ID: 207261
• Molecular Formular: C29H30N2O5
• Molecular Mass: 486.5589
• Monoisotopic Mass: 486.21547207
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1CCC(C(=O)N)CC1)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C29H30N2O5/c1-16-21(9-10-24(32)31-13-11-20(12-14-31)28(30)33)29(34)36-26-17(2)27-23(15-22(16)26)25(18(3)35-27)19-7-5-4-6-8-19/h4-8,15,20H,9-14H2,1-3H3,(H2,30,33)
• InChIKey: YMBGHFICSMCQTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(3-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanoyl)piperidine-4-carboxamide

Database IDs

• PubChem SID: 164263171
• PubChem CID: 1778537

CALCULATED PROPERTIES

• Acid pKa: 16.234707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4731066
• LogD (pH = 7.4): 3.4731092
• Log P: 3.4731092
• Molar Refractivity: 137.043 cm^3
• Polarizability: 54.660706 Å^3
• Polar Surface Area: 102.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds