5-[(2E,4E)-5-piperidin-1-ylpenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione

C14H17N3O3 — CID 59340510

IUPAC5-[(2E,4E)-5-piperidin-1-ylpenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C/C=C/C=C/N2CCCCC2)C(=O)N1
InChIInChI=1S/C14H17N3O3/c18-12-11(13(19)16-14(20)15-12)7-3-1-4-8-17-9-5-2-6-10-17/h1,3-4,7-8H,2,5-6,9-10H2,(H2,15,16,18,19,20)/b3-1+,8-4+
InChIKeyPNNPMDFZOKKDIY-ATKMYJOJSA-N
MW275.31 g/mol
LogP0.83
Rot. Bonds3

About 5-[(2E,4E)-5-piperidin-1-ylpenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione

5-[(2E,4E)-5-piperidin-1-ylpenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 59340510) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 5-[(2E,4E)-5-piperidin-1-ylpenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2E,4E)-5-piperidin-1-ylpenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione
PubChem CID59340510
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name5-[(2E,4E)-5-piperidin-1-ylpenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=C/C=C/C=C/N2CCCCC2)C(=O)N1
InChIInChI=1S/C14H17N3O3/c18-12-11(13(19)16-14(20)15-12)7-3-1-4-8-17-9-5-2-6-10-17/h1,3-4,7-8H,2,5-6,9-10H2,(H2,15,16,18,19,20)/b3-1+,8-4+
InChIKeyPNNPMDFZOKKDIY-ATKMYJOJSA-N
XLogP0.83
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E)-5-piperidin-1-ylpenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2E,4E)-5-piperidin-1-ylpenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione (CID 59340510) is 5-[(2E,4E)-5-piperidin-1-ylpenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2E,4E)-5-piperidin-1-ylpenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2E,4E)-5-piperidin-1-ylpenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=C/C=C/C=C/N2CCCCC2)C(=O)N1.
What is the InChIKey of 5-[(2E,4E)-5-piperidin-1-ylpenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is PNNPMDFZOKKDIY-ATKMYJOJSA-N. The full InChI is InChI=1S/C14H17N3O3/c18-12-11(13(19)16-14(20)15-12)7-3-1-4-8-17-9-5-2-6-10-17/h1,3-4,7-8H,2,5-6,9-10H2,(H2,15,16,18,19,20)/b3-1+,8-4+.
What are the key properties of 5-[(2E,4E)-5-piperidin-1-ylpenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione?
5-[(2E,4E)-5-piperidin-1-ylpenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 275.31 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4E)-5-piperidin-1-ylpenta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 59340510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).