ethyl 2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate

C24H29N5O4 — CID 24800324

IUPACethyl 2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(Nc2nc3ccc(C=O)cc3n2Cc2nc(C)ccc2O)CC1
InChIInChI=1S/C24H29N5O4/c1-3-33-23(32)14-28-10-8-18(9-11-28)26-24-27-19-6-5-17(15-30)12-21(19)29(24)13-20-22(31)7-4-16(2)25-20/h4-7,12,15,18,31H,3,8-11,13-14H2,1-2H3,(H,26,27)
InChIKeyIWLXOSMJMRGQAQ-UHFFFAOYSA-N
MW451.53 g/mol
LogP2.75
Rot. Bonds8

About ethyl 2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate

ethyl 2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate (PubChem CID 24800324) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is ethyl 2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate
PubChem CID24800324
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Nameethyl 2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCC(Nc2nc3ccc(C=O)cc3n2Cc2nc(C)ccc2O)CC1
InChIInChI=1S/C24H29N5O4/c1-3-33-23(32)14-28-10-8-18(9-11-28)26-24-27-19-6-5-17(15-30)12-21(19)29(24)13-20-22(31)7-4-16(2)25-20/h4-7,12,15,18,31H,3,8-11,13-14H2,1-2H3,(H,26,27)
InChIKeyIWLXOSMJMRGQAQ-UHFFFAOYSA-N
XLogP2.75
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate (CID 24800324) is ethyl 2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(Nc2nc3ccc(C=O)cc3n2Cc2nc(C)ccc2O)CC1.
What is the InChIKey of ethyl 2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate?
The InChIKey is IWLXOSMJMRGQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-3-33-23(32)14-28-10-8-18(9-11-28)26-24-27-19-6-5-17(15-30)12-21(19)29(24)13-20-22(31)7-4-16(2)25-20/h4-7,12,15,18,31H,3,8-11,13-14H2,1-2H3,(H,26,27).
What are the key properties of ethyl 2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate?
ethyl 2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate has a molecular weight of 451.53 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[6-formyl-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]acetate is sourced from PubChem (CID 24800324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).