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

• ChemBase ID: 228008
• Molecular Formular: C26H27ClN2O5
• Molecular Mass: 482.95598
• Monoisotopic Mass: 482.16084965
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)OCO2)oc2c(c1)c(CN(C1CCCCC1)C)cnc2C.Cl
• Canonical SMILES: CN(C1CCCCC1)Cc1cnc(c2c1cc(o2)c1cc(=O)oc2c1cc1OCOc1c2)C.Cl
• InChI: InChI=1S/C26H26N2O5.ClH/c1-15-26-18(16(12-27-15)13-28(2)17-6-4-3-5-7-17)8-21(33-26)20-10-25(29)32-22-11-24-23(9-19(20)22)30-14-31-24;/h8-12,17H,3-7,13-14H2,1-2H3;1H
• InChIKey: FRZZJUHRCSLMJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283918
• PubChem CID: 71755126

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.14250867
• LogD (pH = 7.4): 1.2562039
• Log P: 3.5732813
• Molar Refractivity: 131.5783 cm^3
• Polarizability: 48.52193 Å^3
• Polar Surface Area: 74.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds