ethyl 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carboxylate

C25H34N6O3 — CID 24799094

IUPACethyl 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(NCCCN3CCN(C)CC3)n(Cc3nc(C)ccc3O)c2c1
InChIInChI=1S/C25H34N6O3/c1-4-34-24(33)19-7-8-20-22(16-19)31(17-21-23(32)9-6-18(2)27-21)25(28-20)26-10-5-11-30-14-12-29(3)13-15-30/h6-9,16,32H,4-5,10-15,17H2,1-3H3,(H,26,28)
InChIKeyWFYWSFWXSPWJIW-UHFFFAOYSA-N
MW466.59 g/mol
LogP2.72
Rot. Bonds9

About ethyl 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carboxylate

ethyl 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carboxylate (PubChem CID 24799094) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is ethyl 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carboxylate
PubChem CID24799094
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Nameethyl 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2nc(NCCCN3CCN(C)CC3)n(Cc3nc(C)ccc3O)c2c1
InChIInChI=1S/C25H34N6O3/c1-4-34-24(33)19-7-8-20-22(16-19)31(17-21-23(32)9-6-18(2)27-21)25(28-20)26-10-5-11-30-14-12-29(3)13-15-30/h6-9,16,32H,4-5,10-15,17H2,1-3H3,(H,26,28)
InChIKeyWFYWSFWXSPWJIW-UHFFFAOYSA-N
XLogP2.72
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carboxylate (CID 24799094) is ethyl 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2nc(NCCCN3CCN(C)CC3)n(Cc3nc(C)ccc3O)c2c1.
What is the InChIKey of ethyl 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carboxylate?
The InChIKey is WFYWSFWXSPWJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3/c1-4-34-24(33)19-7-8-20-22(16-19)31(17-21-23(32)9-6-18(2)27-21)25(28-20)26-10-5-11-30-14-12-29(3)13-15-30/h6-9,16,32H,4-5,10-15,17H2,1-3H3,(H,26,28).
What are the key properties of ethyl 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carboxylate?
ethyl 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carboxylate has a molecular weight of 466.59 g/mol, XLogP of 2.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propylamino]benzimidazole-5-carboxylate is sourced from PubChem (CID 24799094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).