5-hydroxy-3-(4-methoxyphenyl)-10-[2-(piperidin-1-yl)pyridin-3-yl]-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione

• ChemBase ID: 227378
• Molecular Formular: C29H26N2O6
• Molecular Mass: 498.52654
• Monoisotopic Mass: 498.17908656
• SMILES: c12c(c3C(c4c(N5CCCCC5)nccc4)CC(=O)Oc3cc2O)occ(c1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)c(O)cc1c2C(CC(=O)O1)c1cccnc1N1CCCCC1
• InChI: InChI=1S/C29H26N2O6/c1-35-18-9-7-17(8-10-18)21-16-36-28-25-20(14-24(33)37-23(25)15-22(32)26(28)27(21)34)19-6-5-11-30-29(19)31-12-3-2-4-13-31/h5-11,15-16,20,32H,2-4,12-14H2,1H3
• InChIKey: RRYMXPRROAMQOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3-(4-methoxyphenyl)-10-[2-(piperidin-1-yl)pyridin-3-yl]-4H,8H,9H,10H-pyrano[2,3-h]chromene-4,8-dione
• IUPAC Traditional name: 5-hydroxy-3-(4-methoxyphenyl)-10-[2-(piperidin-1-yl)pyridin-3-yl]-9H,10H-pyrano[2,3-h]chromene-4,8-dione

Database IDs

• PubChem SID: 164283288
• PubChem CID: 71754508

CALCULATED PROPERTIES

• Acid pKa: 8.062645
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 4.461955
• LogD (pH = 7.4): 5.0822296
• Log P: 5.093783
• Molar Refractivity: 137.9524 cm^3
• Polarizability: 52.25399 Å^3
• Polar Surface Area: 98.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds