ethyl 4-[[1-[[3-ethoxycarbonyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-2-yl]methyl]pyridin-1-ium-4-yl]-(4-ethylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate

C55H59N6O8+ — CID 123861105

IUPACethyl 4-[[1-[[3-ethoxycarbonyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-2-yl]methyl]pyridin-1-ium-4-yl]-(4-ethylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(C(c1cc[n+](Cc3oc4c(c3C(=O)OCC)c(C(c3ccncc3)N3CCN(C)CC3)c(O)c3ccccc34)cc1)N1CCN(CC)CC1)c(O)c1ccccc12
InChIInChI=1S/C55H58N6O8/c1-6-58-27-31-61(32-28-58)49(46-44-42(54(64)66-7-2)34(4)68-52(44)39-15-11-9-13-37(39)50(46)62)36-19-23-59(24-20-36)33-41-43(55(65)67-8-3)45-47(51(63)38-14-10-12-16-40(38)53(45)69-41)48(35-17-21-56-22-18-35)60-29-25-57(5)26-30-60/h9-24,48-49H,6-8,25-33H2,1-5H3,(H-,62,63)/p+1
InChIKeyVWYRVYUETFDIAI-UHFFFAOYSA-O
MW932.11 g/mol
LogP8.35
Rot. Bonds13

About ethyl 4-[[1-[[3-ethoxycarbonyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-2-yl]methyl]pyridin-1-ium-4-yl]-(4-ethylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate

ethyl 4-[[1-[[3-ethoxycarbonyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-2-yl]methyl]pyridin-1-ium-4-yl]-(4-ethylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate (PubChem CID 123861105) has the molecular formula C55H59N6O8+ and a molecular weight of 932.11 g/mol. Its IUPAC name is ethyl 4-[[1-[[3-ethoxycarbonyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-2-yl]methyl]pyridin-1-ium-4-yl]-(4-ethylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-[[3-ethoxycarbonyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-2-yl]methyl]pyridin-1-ium-4-yl]-(4-ethylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
PubChem CID123861105
Molecular FormulaC55H59N6O8+
Molecular Weight932.11 g/mol
Exact Mass931.44
IUPAC Nameethyl 4-[[1-[[3-ethoxycarbonyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-2-yl]methyl]pyridin-1-ium-4-yl]-(4-ethylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1c(C(c1cc[n+](Cc3oc4c(c3C(=O)OCC)c(C(c3ccncc3)N3CCN(C)CC3)c(O)c3ccccc34)cc1)N1CCN(CC)CC1)c(O)c1ccccc12
InChIInChI=1S/C55H58N6O8/c1-6-58-27-31-61(32-28-58)49(46-44-42(54(64)66-7-2)34(4)68-52(44)39-15-11-9-13-37(39)50(46)62)36-19-23-59(24-20-36)33-41-43(55(65)67-8-3)45-47(51(63)38-14-10-12-16-40(38)53(45)69-41)48(35-17-21-56-22-18-35)60-29-25-57(5)26-30-60/h9-24,48-49H,6-8,25-33H2,1-5H3,(H-,62,63)/p+1
InChIKeyVWYRVYUETFDIAI-UHFFFAOYSA-O
XLogP8.35
TPSA149.07 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.11
LogP ≤ 58.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 4-[[1-[[3-ethoxycarbonyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-2-yl]methyl]pyridin-1-ium-4-yl]-(4-ethylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[[3-ethoxycarbonyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-2-yl]methyl]pyridin-1-ium-4-yl]-(4-ethylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of ethyl 4-[[1-[[3-ethoxycarbonyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-2-yl]methyl]pyridin-1-ium-4-yl]-(4-ethylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate (CID 123861105) is ethyl 4-[[1-[[3-ethoxycarbonyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-2-yl]methyl]pyridin-1-ium-4-yl]-(4-ethylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 4-[[1-[[3-ethoxycarbonyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-2-yl]methyl]pyridin-1-ium-4-yl]-(4-ethylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for ethyl 4-[[1-[[3-ethoxycarbonyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-2-yl]methyl]pyridin-1-ium-4-yl]-(4-ethylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c1c(C(c1cc[n+](Cc3oc4c(c3C(=O)OCC)c(C(c3ccncc3)N3CCN(C)CC3)c(O)c3ccccc34)cc1)N1CCN(CC)CC1)c(O)c1ccccc12.
What is the InChIKey of ethyl 4-[[1-[[3-ethoxycarbonyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-2-yl]methyl]pyridin-1-ium-4-yl]-(4-ethylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The InChIKey is VWYRVYUETFDIAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H58N6O8/c1-6-58-27-31-61(32-28-58)49(46-44-42(54(64)66-7-2)34(4)68-52(44)39-15-11-9-13-37(39)50(46)62)36-19-23-59(24-20-36)33-41-43(55(65)67-8-3)45-47(51(63)38-14-10-12-16-40(38)53(45)69-41)48(35-17-21-56-22-18-35)60-29-25-57(5)26-30-60/h9-24,48-49H,6-8,25-33H2,1-5H3,(H-,62,63)/p+1.
What are the key properties of ethyl 4-[[1-[[3-ethoxycarbonyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-2-yl]methyl]pyridin-1-ium-4-yl]-(4-ethylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate?
ethyl 4-[[1-[[3-ethoxycarbonyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-2-yl]methyl]pyridin-1-ium-4-yl]-(4-ethylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate has a molecular weight of 932.11 g/mol, XLogP of 8.35, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[[3-ethoxycarbonyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-2-yl]methyl]pyridin-1-ium-4-yl]-(4-ethylpiperazin-1-yl)methyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 123861105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).