1-(2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetyl)piperidine-4-carboxamide

• ChemBase ID: 216448
• Molecular Formular: C26H32N2O5
• Molecular Mass: 452.54268
• Monoisotopic Mass: 452.23112213
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CC(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2
• InChI: InChI=1S/C26H32N2O5/c1-16-19-13-18-5-10-26(8-3-2-4-9-26)33-21(18)15-22(19)32-25(31)20(16)14-23(29)28-11-6-17(7-12-28)24(27)30/h13,15,17H,2-12,14H2,1H3,(H2,27,30)
• InChIKey: KSGUPXSMQDCSNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-{6'-methyl-8'-oxo-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetyl)piperidine-4-carboxamide

Database IDs

• PubChem SID: 164272358
• PubChem CID: 16406782

CALCULATED PROPERTIES

• Acid pKa: 14.710927
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5590339
• LogD (pH = 7.4): 2.5590343
• Log P: 2.5590343
• Molar Refractivity: 123.5514 cm^3
• Polarizability: 47.85546 Å^3
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds