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

• ChemBase ID: 227935
• Molecular Formular: C23H23ClN2O5
• Molecular Mass: 442.89212
• Monoisotopic Mass: 442.12954953
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)OCO2)oc2c(c1)c(cnc2C)CNCC(C)C.Cl
• Canonical SMILES: CC(CNCc1cnc(c2c1cc(o2)c1cc(=O)oc2c1cc1OCOc1c2)C)C.Cl
• InChI: InChI=1S/C23H22N2O5.ClH/c1-12(2)8-24-9-14-10-25-13(3)23-15(14)4-18(30-23)17-6-22(26)29-19-7-21-20(5-16(17)19)27-11-28-21;/h4-7,10,12,24H,8-9,11H2,1-3H3;1H
• InChIKey: QJYSRUFHZGLYMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283845
• PubChem CID: 71755055

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.57829225
• LogD (pH = 7.4): 0.22817491
• Log P: 2.6352658
• Molar Refractivity: 119.0136 cm^3
• Polarizability: 43.72665 Å^3
• Polar Surface Area: 82.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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