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

• ChemBase ID: 227641
• Molecular Formular: C25H27Cl2N3O5
• Molecular Mass: 520.40498
• Monoisotopic Mass: 519.13277634
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)OCO2)oc2c(c1)c(CN1CCN(CC1)CC)cnc2C.Cl.Cl
• Canonical SMILES: CCN1CCN(CC1)Cc1cnc(c2c1cc(o2)c1cc(=O)oc2c1cc1OCOc1c2)C.Cl.Cl
• InChI: InChI=1S/C25H25N3O5.2ClH/c1-3-27-4-6-28(7-5-27)13-16-12-26-15(2)25-17(16)8-20(33-25)19-10-24(29)32-21-11-23-22(9-18(19)21)30-14-31-23;;/h8-12H,3-7,13-14H2,1-2H3;2*1H
• InChIKey: FVRCLKWITBPFRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283551
• PubChem CID: 71754765

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.85838944
• LogD (pH = 7.4): 0.90560055
• Log P: 1.9779382
• Molar Refractivity: 131.3628 cm^3
• Polarizability: 48.20866 Å^3
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Derivatives & analogs of Natural Compounds