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

• ChemBase ID: 227633
• Molecular Formular: C22H21ClN2O6
• Molecular Mass: 444.86494
• Monoisotopic Mass: 444.10881408
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)OCO2)oc2c(c1)c(cnc2C)CNCCOC.Cl
• Canonical SMILES: COCCNCc1cnc(c2c1cc(o2)c1cc(=O)oc2c1cc1OCOc1c2)C.Cl
• InChI: InChI=1S/C22H20N2O6.ClH/c1-12-22-14(13(10-24-12)9-23-3-4-26-2)5-17(30-22)16-7-21(25)29-18-8-20-19(6-15(16)18)27-11-28-20;/h5-8,10,23H,3-4,9,11H2,1-2H3;1H
• InChIKey: MKPNZURQJDHWQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-{[(2-methoxyethyl)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-{[(2-methoxyethyl)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: 164283543
• PubChem CID: 71754756

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6793697
• LogD (pH = 7.4): -0.1803843
• Log P: 1.3439872
• Molar Refractivity: 116.3129 cm^3
• Polarizability: 42.591385 Å^3
• Polar Surface Area: 92.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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