4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid

C26H27N3O4 — CID 71766975

IUPAC4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid
SMILESCCN1CCN(C(c2ccncc2)c2c(O)c3ccccc3c3oc(C)c(C(=O)O)c23)CC1
InChIInChI=1S/C26H27N3O4/c1-3-28-12-14-29(15-13-28)23(17-8-10-27-11-9-17)22-21-20(26(31)32)16(2)33-25(21)19-7-5-4-6-18(19)24(22)30/h4-11,23,30H,3,12-15H2,1-2H3,(H,31,32)
InChIKeyDFHOEJATWZBIKG-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.42
Rot. Bonds5

About 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid

4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid (PubChem CID 71766975) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid
PubChem CID71766975
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid
SMILESCCN1CCN(C(c2ccncc2)c2c(O)c3ccccc3c3oc(C)c(C(=O)O)c23)CC1
InChIInChI=1S/C26H27N3O4/c1-3-28-12-14-29(15-13-28)23(17-8-10-27-11-9-17)22-21-20(26(31)32)16(2)33-25(21)19-7-5-4-6-18(19)24(22)30/h4-11,23,30H,3,12-15H2,1-2H3,(H,31,32)
InChIKeyDFHOEJATWZBIKG-UHFFFAOYSA-N
XLogP4.42
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid with MolForge

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Related Compounds

5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylic acid
CID 71766102
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
ethyl 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxybenzo[g][1]benzofuran-3-carboxylate
CID 71767561
ethyl 5-hydroxy-2-methyl-4-[phenyl(piperidin-1-yl)methyl]benzo[g][1]benzofuran-3-carboxylate
CID 4581764
ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-pyrrolidin-1-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
CID 4581768
ethyl 5-hydroxy-2-methyl-4-[(4-methylphenyl)-morpholin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
CID 3313096
methyl 6-fluoro-5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
CID 71766107
ethyl 7-fluoro-5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
CID 71766246
aminomethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 2-tert-butyl-5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;ethyl 5-hydroxy-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]-2-phenylbenzo[g][1]benzofuran-3-carboxylate;hydroxymethyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate;methyl 5-hydroxy-2-methyl-4-[(4-methylpiperazin-1-yl)-pyridin-4-ylmethyl]benzo[g][1]benzofuran-3-carboxylate
CID 160889213
1-benzhydryl-4-ethylpiperazine;ethane
CID 156743025
4-hydroxy-2-methyl-5-nitrosobenzo[g][1]benzofuran-3-carboxylic acid
CID 22299363
ethyl 4-hydroxy-3-[piperazin-1-yl(pyridin-4-yl)methyl]naphthalene-2-carboxylate
CID 123517921

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid?
The IUPAC name of 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid (CID 71766975) is 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid.
What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid?
The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid is CCN1CCN(C(c2ccncc2)c2c(O)c3ccccc3c3oc(C)c(C(=O)O)c23)CC1.
What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid?
The InChIKey is DFHOEJATWZBIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-3-28-12-14-29(15-13-28)23(17-8-10-27-11-9-17)22-21-20(26(31)32)16(2)33-25(21)19-7-5-4-6-18(19)24(22)30/h4-11,23,30H,3,12-15H2,1-2H3,(H,31,32).
What are the key properties of 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid?
4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazin-1-yl)-pyridin-4-ylmethyl]-5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylic acid is sourced from PubChem (CID 71766975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).