methyl 4-[[[6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate

C21H23N3O4 — CID 24790183

IUPACmethyl 4-[[[6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C2CCC(=O)N(Cc3ccccn3)C2)cc1
InChIInChI=1S/C21H23N3O4/c1-28-21(27)16-7-5-15(6-8-16)12-23-20(26)17-9-10-19(25)24(13-17)14-18-4-2-3-11-22-18/h2-8,11,17H,9-10,12-14H2,1H3,(H,23,26)
InChIKeyWQQCYURXCFRCOD-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.92
Rot. Bonds6

About methyl 4-[[[6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate

methyl 4-[[[6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate (PubChem CID 24790183) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 4-[[[6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate
PubChem CID24790183
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Namemethyl 4-[[[6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C2CCC(=O)N(Cc3ccccn3)C2)cc1
InChIInChI=1S/C21H23N3O4/c1-28-21(27)16-7-5-15(6-8-16)12-23-20(26)17-9-10-19(25)24(13-17)14-18-4-2-3-11-22-18/h2-8,11,17H,9-10,12-14H2,1H3,(H,23,26)
InChIKeyWQQCYURXCFRCOD-UHFFFAOYSA-N
XLogP1.92
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate (CID 24790183) is methyl 4-[[[6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C2CCC(=O)N(Cc3ccccn3)C2)cc1.
What is the InChIKey of methyl 4-[[[6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate?
The InChIKey is WQQCYURXCFRCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-28-21(27)16-7-5-15(6-8-16)12-23-20(26)17-9-10-19(25)24(13-17)14-18-4-2-3-11-22-18/h2-8,11,17H,9-10,12-14H2,1H3,(H,23,26).
What are the key properties of methyl 4-[[[6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate?
methyl 4-[[[6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate has a molecular weight of 381.43 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 24790183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).