1-[3-cyano-5-(2-oxopropylcarbamoyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid

C21H25N5O5 — CID 68843328

IUPAC1-[3-cyano-5-(2-oxopropylcarbamoyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCC(=O)CNC(=O)c1cc(C#N)c(N2CCC(C(=O)O)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C21H25N5O5/c1-13(27)11-23-20(29)16-9-15(10-22)19(25-7-4-14(5-8-25)21(30)31)24-17(16)12-26-6-2-3-18(26)28/h9,14H,2-8,11-12H2,1H3,(H,23,29)(H,30,31)
InChIKeyYWUJMWYTSXIRHZ-UHFFFAOYSA-N
MW427.46 g/mol
LogP0.70
Rot. Bonds7

About 1-[3-cyano-5-(2-oxopropylcarbamoyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[3-cyano-5-(2-oxopropylcarbamoyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 68843328) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is 1-[3-cyano-5-(2-oxopropylcarbamoyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-cyano-5-(2-oxopropylcarbamoyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID68843328
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name1-[3-cyano-5-(2-oxopropylcarbamoyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCC(=O)CNC(=O)c1cc(C#N)c(N2CCC(C(=O)O)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C21H25N5O5/c1-13(27)11-23-20(29)16-9-15(10-22)19(25-7-4-14(5-8-25)21(30)31)24-17(16)12-26-6-2-3-18(26)28/h9,14H,2-8,11-12H2,1H3,(H,23,29)(H,30,31)
InChIKeyYWUJMWYTSXIRHZ-UHFFFAOYSA-N
XLogP0.70
TPSA143.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-5-(2-oxopropylcarbamoyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-cyano-5-(2-oxopropylcarbamoyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 68843328) is 1-[3-cyano-5-(2-oxopropylcarbamoyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-cyano-5-(2-oxopropylcarbamoyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-cyano-5-(2-oxopropylcarbamoyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid is CC(=O)CNC(=O)c1cc(C#N)c(N2CCC(C(=O)O)CC2)nc1CN1CCCC1=O.
What is the InChIKey of 1-[3-cyano-5-(2-oxopropylcarbamoyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is YWUJMWYTSXIRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-13(27)11-23-20(29)16-9-15(10-22)19(25-7-4-14(5-8-25)21(30)31)24-17(16)12-26-6-2-3-18(26)28/h9,14H,2-8,11-12H2,1H3,(H,23,29)(H,30,31).
What are the key properties of 1-[3-cyano-5-(2-oxopropylcarbamoyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid?
1-[3-cyano-5-(2-oxopropylcarbamoyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 427.46 g/mol, XLogP of 0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-5-(2-oxopropylcarbamoyl)-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 68843328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).