6-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carboxylic acid

C13H15N3O4 — CID 106904217

IUPAC6-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carboxylic acid
SMILESCCC1C(=O)NC(=O)CN1Cc1cccc(C(=O)O)n1
InChIInChI=1S/C13H15N3O4/c1-2-10-12(18)15-11(17)7-16(10)6-8-4-3-5-9(14-8)13(19)20/h3-5,10H,2,6-7H2,1H3,(H,19,20)(H,15,17,18)
InChIKeyUIVBCZQWWCPOLT-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.02
Rot. Bonds4

About 6-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carboxylic acid

6-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carboxylic acid (PubChem CID 106904217) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 6-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carboxylic acid
PubChem CID106904217
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name6-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carboxylic acid
SMILESCCC1C(=O)NC(=O)CN1Cc1cccc(C(=O)O)n1
InChIInChI=1S/C13H15N3O4/c1-2-10-12(18)15-11(17)7-16(10)6-8-4-3-5-9(14-8)13(19)20/h3-5,10H,2,6-7H2,1H3,(H,19,20)(H,15,17,18)
InChIKeyUIVBCZQWWCPOLT-UHFFFAOYSA-N
XLogP0.02
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzoic acid
CID 66069699
6-[(2-ethyl-3-oxopiperazin-1-yl)methyl]pyridine-2-carbohydrazide
CID 106909271
6-(2-methyl-3,5-dioxopiperazin-1-yl)pyridine-2-carboxylic acid
CID 66075438
6-[(2,4-dimethylpyrrolidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 106904290
6-(2-ethyl-3-oxopiperazine-1-carbonyl)pyridine-2-carboxylic acid
CID 63603373
4-[2-(2,6-difluorophenyl)-2-oxoethyl]-3-ethylpiperazine-2,6-dione
CID 66070089
3-ethyl-4-[[4-(ethylamino)-2-pyridinyl]methyl]piperazine-2,6-dione
CID 79250855
3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 66069277
3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
CID 66067734
6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 106904146
4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
CID 66067353
3-ethyl-4-[[5-(propylamino)pyrazin-2-yl]methyl]piperazine-2,6-dione
CID 103056602

Frequently Asked Questions

What is the IUPAC name of 6-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carboxylic acid (CID 106904217) is 6-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carboxylic acid is CCC1C(=O)NC(=O)CN1Cc1cccc(C(=O)O)n1.
What is the InChIKey of 6-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carboxylic acid?
The InChIKey is UIVBCZQWWCPOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-2-10-12(18)15-11(17)7-16(10)6-8-4-3-5-9(14-8)13(19)20/h3-5,10H,2,6-7H2,1H3,(H,19,20)(H,15,17,18).
What are the key properties of 6-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carboxylic acid?
6-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106904217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).