4-[6-cyano-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylic acid

C14H17N5O4 — CID 87228398

IUPAC4-[6-cyano-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCON(C)C(=O)c1ccc(C#N)nc1N1CCN(C(=O)O)CC1
InChIInChI=1S/C14H17N5O4/c1-17(23-2)13(20)11-4-3-10(9-15)16-12(11)18-5-7-19(8-6-18)14(21)22/h3-4H,5-8H2,1-2H3,(H,21,22)
InChIKeyWAHFEKFJXCZPCG-UHFFFAOYSA-N
MW319.32 g/mol
LogP0.39
Rot. Bonds3

About 4-[6-cyano-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylic acid

4-[6-cyano-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 87228398) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is 4-[6-cyano-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-cyano-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID87228398
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Name4-[6-cyano-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCON(C)C(=O)c1ccc(C#N)nc1N1CCN(C(=O)O)CC1
InChIInChI=1S/C14H17N5O4/c1-17(23-2)13(20)11-4-3-10(9-15)16-12(11)18-5-7-19(8-6-18)14(21)22/h3-4H,5-8H2,1-2H3,(H,21,22)
InChIKeyWAHFEKFJXCZPCG-UHFFFAOYSA-N
XLogP0.39
TPSA110.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-cyano-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[6-cyano-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylic acid (CID 87228398) is 4-[6-cyano-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-cyano-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-cyano-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylic acid is CON(C)C(=O)c1ccc(C#N)nc1N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[6-cyano-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is WAHFEKFJXCZPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-17(23-2)13(20)11-4-3-10(9-15)16-12(11)18-5-7-19(8-6-18)14(21)22/h3-4H,5-8H2,1-2H3,(H,21,22).
What are the key properties of 4-[6-cyano-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylic acid?
4-[6-cyano-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 319.32 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-cyano-3-[methoxy(methyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87228398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).