8-{4-[(cyclohexylamino)methyl]-7-methylfuro[2,3-c]pyridin-2-yl}-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one

• ChemBase ID: 228057
• Molecular Formular: C25H24N2O5
• Molecular Mass: 432.46846
• Monoisotopic Mass: 432.16852188
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)OCO2)oc2c(c1)c(cnc2C)CNC1CCCCC1
• Canonical SMILES: O=c1oc2cc3OCOc3cc2c(c1)c1cc2c(o1)c(C)ncc2CNC1CCCCC1
• InChI: InChI=1S/C25H24N2O5/c1-14-25-17(15(11-26-14)12-27-16-5-3-2-4-6-16)7-20(32-25)19-9-24(28)31-21-10-23-22(8-18(19)21)29-13-30-23/h7-11,16,27H,2-6,12-13H2,1H3
• InChIKey: NYECSTNEDACFLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{4-[(cyclohexylamino)methyl]-7-methylfuro[2,3-c]pyridin-2-yl}-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one
• IUPAC Traditional name: 8-{4-[(cyclohexylamino)methyl]-7-methylfuro[2,3-c]pyridin-2-yl}-2H-[1,3]dioxolo[4,5-g]chromen-6-one

Database IDs

• PubChem SID: 164283967
• PubChem CID: 71755175

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.02699777
• LogD (pH = 7.4): 0.7356261
• Log P: 3.1902332
• Molar Refractivity: 126.2836 cm^3
• Polarizability: 46.680973 Å^3
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds