3,3-dimethyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-2,6-dione

C12H13N3O4 — CID 66076495

IUPAC3,3-dimethyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C12H13N3O4/c1-12(2)11(19)14-9(17)6-15(12)10(18)7-3-4-8(16)13-5-7/h3-5H,6H2,1-2H3,(H,13,16)(H,14,17,19)
InChIKeyGHSDFGLSPYIMAK-UHFFFAOYSA-N
MW263.25 g/mol
LogP-0.75
Rot. Bonds1

About 3,3-dimethyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-2,6-dione

3,3-dimethyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-2,6-dione (PubChem CID 66076495) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3,3-dimethyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-2,6-dione.

Molecular Properties

Compound Name3,3-dimethyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-2,6-dione
PubChem CID66076495
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name3,3-dimethyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-2,6-dione
SMILESCC1(C)C(=O)NC(=O)CN1C(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C12H13N3O4/c1-12(2)11(19)14-9(17)6-15(12)10(18)7-3-4-8(16)13-5-7/h3-5H,6H2,1-2H3,(H,13,16)(H,14,17,19)
InChIKeyGHSDFGLSPYIMAK-UHFFFAOYSA-N
XLogP-0.75
TPSA99.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(6-aminopyridine-3-carbonyl)-3,3-dimethylpiperazine-2,6-dione
CID 66067103
4-(3-bromo-4-methylbenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 81472188
4-(1,3-dihydro-2-benzofuran-5-carbonyl)-3,3-dimethylpiperazine-2,6-dione
CID 66073828
4-(3-chloro-4-iodobenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 103209286
4-(2,3-dihydro-1H-indole-5-carbonyl)-3,3-dimethylpiperazine-2,6-dione
CID 66075589
4-(3-amino-4-methoxybenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 66076073
4-(4-fluoro-3-methoxybenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 81288892
4-(4-amino-3,5-dichlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 82813797
4-(3-chloro-5-methylbenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 81324047
3,3-dimethyl-4-(5-methylpyridine-3-carbonyl)piperazine-2,6-dione
CID 66074798
3,3-dimethyl-4-(5-methylpyrazine-2-carbonyl)piperazine-2,6-dione
CID 66073832
4-(6-oxo-1H-pyridine-3-carbonyl)-1,3-dihydroquinoxalin-2-one;propane
CID 170568760

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-2,6-dione?
The IUPAC name of 3,3-dimethyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-2,6-dione (CID 66076495) is 3,3-dimethyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-2,6-dione.
What is the SMILES notation for 3,3-dimethyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-2,6-dione?
The canonical SMILES for 3,3-dimethyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-2,6-dione is CC1(C)C(=O)NC(=O)CN1C(=O)c1ccc(=O)[nH]c1.
What is the InChIKey of 3,3-dimethyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-2,6-dione?
The InChIKey is GHSDFGLSPYIMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-12(2)11(19)14-9(17)6-15(12)10(18)7-3-4-8(16)13-5-7/h3-5H,6H2,1-2H3,(H,13,16)(H,14,17,19).
What are the key properties of 3,3-dimethyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-2,6-dione?
3,3-dimethyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-2,6-dione has a molecular weight of 263.25 g/mol, XLogP of -0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazine-2,6-dione is sourced from PubChem (CID 66076495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).