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

• ChemBase ID: 227428
• Molecular Formular: C24H25Cl2N3O5
• Molecular Mass: 506.3784
• Monoisotopic Mass: 505.11712628
• SMILES: c1(c2c3c(oc(=O)c2)cc2c(c3)OCO2)oc2c(c1)c(CN1CCN(CC1)C)cnc2C.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)Cc1cnc(c2c1cc(o2)c1cc(=O)oc2c1cc1OCOc1c2)C.Cl.Cl
• InChI: InChI=1S/C24H23N3O5.2ClH/c1-14-24-16(15(11-25-14)12-27-5-3-26(2)4-6-27)7-19(32-24)18-9-23(28)31-20-10-22-21(8-17(18)20)29-13-30-22;;/h7-11H,3-6,12-13H2,1-2H3;2*1H
• InChIKey: GFINNZVSQNNNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283338
• PubChem CID: 71754556

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0198745
• LogD (pH = 7.4): 0.7586116
• Log P: 1.6211302
• Molar Refractivity: 126.6142 cm^3
• Polarizability: 46.368362 Å^3
• Polar Surface Area: 77.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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