3-methyl-4-(6-propanoyl-3-pyridinyl)piperazine-2,6-dione

C13H15N3O3 — CID 112583695

IUPAC3-methyl-4-(6-propanoyl-3-pyridinyl)piperazine-2,6-dione
SMILESCCC(=O)c1ccc(N2CC(=O)NC(=O)C2C)cn1
InChIInChI=1S/C13H15N3O3/c1-3-11(17)10-5-4-9(6-14-10)16-7-12(18)15-13(19)8(16)2/h4-6,8H,3,7H2,1-2H3,(H,15,18,19)
InChIKeyLVMHXEZVGASHQT-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.53
Rot. Bonds3

About 3-methyl-4-(6-propanoyl-3-pyridinyl)piperazine-2,6-dione

3-methyl-4-(6-propanoyl-3-pyridinyl)piperazine-2,6-dione (PubChem CID 112583695) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-methyl-4-(6-propanoyl-3-pyridinyl)piperazine-2,6-dione.

Molecular Properties

Compound Name3-methyl-4-(6-propanoyl-3-pyridinyl)piperazine-2,6-dione
PubChem CID112583695
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-methyl-4-(6-propanoyl-3-pyridinyl)piperazine-2,6-dione
SMILESCCC(=O)c1ccc(N2CC(=O)NC(=O)C2C)cn1
InChIInChI=1S/C13H15N3O3/c1-3-11(17)10-5-4-9(6-14-10)16-7-12(18)15-13(19)8(16)2/h4-6,8H,3,7H2,1-2H3,(H,15,18,19)
InChIKeyLVMHXEZVGASHQT-UHFFFAOYSA-N
XLogP0.53
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(6-propanoyl-3-pyridinyl)piperazine-2,6-dione?
The IUPAC name of 3-methyl-4-(6-propanoyl-3-pyridinyl)piperazine-2,6-dione (CID 112583695) is 3-methyl-4-(6-propanoyl-3-pyridinyl)piperazine-2,6-dione.
What is the SMILES notation for 3-methyl-4-(6-propanoyl-3-pyridinyl)piperazine-2,6-dione?
The canonical SMILES for 3-methyl-4-(6-propanoyl-3-pyridinyl)piperazine-2,6-dione is CCC(=O)c1ccc(N2CC(=O)NC(=O)C2C)cn1.
What is the InChIKey of 3-methyl-4-(6-propanoyl-3-pyridinyl)piperazine-2,6-dione?
The InChIKey is LVMHXEZVGASHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-11(17)10-5-4-9(6-14-10)16-7-12(18)15-13(19)8(16)2/h4-6,8H,3,7H2,1-2H3,(H,15,18,19).
What are the key properties of 3-methyl-4-(6-propanoyl-3-pyridinyl)piperazine-2,6-dione?
3-methyl-4-(6-propanoyl-3-pyridinyl)piperazine-2,6-dione has a molecular weight of 261.28 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(6-propanoyl-3-pyridinyl)piperazine-2,6-dione is sourced from PubChem (CID 112583695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).