2-(5-piperazin-1-yl-2-pyridinyl)isoindole-1,3-dione

C17H16N4O2 — CID 130622966

IUPAC2-(5-piperazin-1-yl-2-pyridinyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(N2CCNCC2)cn1
InChIInChI=1S/C17H16N4O2/c22-16-13-3-1-2-4-14(13)17(23)21(16)15-6-5-12(11-19-15)20-9-7-18-8-10-20/h1-6,11,18H,7-10H2
InChIKeyZEAFATULEFYQOI-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.29
Rot. Bonds2

About 2-(5-piperazin-1-yl-2-pyridinyl)isoindole-1,3-dione

2-(5-piperazin-1-yl-2-pyridinyl)isoindole-1,3-dione (PubChem CID 130622966) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-(5-piperazin-1-yl-2-pyridinyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-piperazin-1-yl-2-pyridinyl)isoindole-1,3-dione
PubChem CID130622966
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name2-(5-piperazin-1-yl-2-pyridinyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(N2CCNCC2)cn1
InChIInChI=1S/C17H16N4O2/c22-16-13-3-1-2-4-14(13)17(23)21(16)15-6-5-12(11-19-15)20-9-7-18-8-10-20/h1-6,11,18H,7-10H2
InChIKeyZEAFATULEFYQOI-UHFFFAOYSA-N
XLogP1.29
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.29
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 2-(5-piperazin-1-yl-2-pyridinyl)isoindole-1,3-dione?
The IUPAC name of 2-(5-piperazin-1-yl-2-pyridinyl)isoindole-1,3-dione (CID 130622966) is 2-(5-piperazin-1-yl-2-pyridinyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(5-piperazin-1-yl-2-pyridinyl)isoindole-1,3-dione?
The canonical SMILES for 2-(5-piperazin-1-yl-2-pyridinyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc(N2CCNCC2)cn1.
What is the InChIKey of 2-(5-piperazin-1-yl-2-pyridinyl)isoindole-1,3-dione?
The InChIKey is ZEAFATULEFYQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c22-16-13-3-1-2-4-14(13)17(23)21(16)15-6-5-12(11-19-15)20-9-7-18-8-10-20/h1-6,11,18H,7-10H2.
What are the key properties of 2-(5-piperazin-1-yl-2-pyridinyl)isoindole-1,3-dione?
2-(5-piperazin-1-yl-2-pyridinyl)isoindole-1,3-dione has a molecular weight of 308.34 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-piperazin-1-yl-2-pyridinyl)isoindole-1,3-dione is sourced from PubChem (CID 130622966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).