bis(4-pyridin-4-ylpiperazin-1-yl) propanedioate

C21H26N6O4 — CID 67706366

IUPACbis(4-pyridin-4-ylpiperazin-1-yl) propanedioate
SMILESO=C(CC(=O)ON1CCN(c2ccncc2)CC1)ON1CCN(c2ccncc2)CC1
InChIInChI=1S/C21H26N6O4/c28-20(30-26-13-9-24(10-14-26)18-1-5-22-6-2-18)17-21(29)31-27-15-11-25(12-16-27)19-3-7-23-8-4-19/h1-8H,9-17H2
InChIKeyYFNQEJVALYICGE-UHFFFAOYSA-N
MW426.48 g/mol
LogP0.73
Rot. Bonds6

About bis(4-pyridin-4-ylpiperazin-1-yl) propanedioate

bis(4-pyridin-4-ylpiperazin-1-yl) propanedioate (PubChem CID 67706366) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is bis(4-pyridin-4-ylpiperazin-1-yl) propanedioate.

Molecular Properties

Compound Namebis(4-pyridin-4-ylpiperazin-1-yl) propanedioate
PubChem CID67706366
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC Namebis(4-pyridin-4-ylpiperazin-1-yl) propanedioate
SMILESO=C(CC(=O)ON1CCN(c2ccncc2)CC1)ON1CCN(c2ccncc2)CC1
InChIInChI=1S/C21H26N6O4/c28-20(30-26-13-9-24(10-14-26)18-1-5-22-6-2-18)17-21(29)31-27-15-11-25(12-16-27)19-3-7-23-8-4-19/h1-8H,9-17H2
InChIKeyYFNQEJVALYICGE-UHFFFAOYSA-N
XLogP0.73
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-pyridin-4-ylpiperazin-1-yl) propanedioate?
The IUPAC name of bis(4-pyridin-4-ylpiperazin-1-yl) propanedioate (CID 67706366) is bis(4-pyridin-4-ylpiperazin-1-yl) propanedioate.
What is the SMILES notation for bis(4-pyridin-4-ylpiperazin-1-yl) propanedioate?
The canonical SMILES for bis(4-pyridin-4-ylpiperazin-1-yl) propanedioate is O=C(CC(=O)ON1CCN(c2ccncc2)CC1)ON1CCN(c2ccncc2)CC1.
What is the InChIKey of bis(4-pyridin-4-ylpiperazin-1-yl) propanedioate?
The InChIKey is YFNQEJVALYICGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4/c28-20(30-26-13-9-24(10-14-26)18-1-5-22-6-2-18)17-21(29)31-27-15-11-25(12-16-27)19-3-7-23-8-4-19/h1-8H,9-17H2.
What are the key properties of bis(4-pyridin-4-ylpiperazin-1-yl) propanedioate?
bis(4-pyridin-4-ylpiperazin-1-yl) propanedioate has a molecular weight of 426.48 g/mol, XLogP of 0.73, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-pyridin-4-ylpiperazin-1-yl) propanedioate is sourced from PubChem (CID 67706366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).