2-[[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione

C26H26N4O2 — CID 85469869

IUPAC2-[[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C26H26N4O2/c31-25-22-5-1-2-6-23(22)26(32)30(25)19-21-10-8-20(9-11-21)12-14-28-15-17-29(18-16-28)24-7-3-4-13-27-24/h1-11,13H,12,14-19H2
InChIKeyUBOIPDLRIIBNGN-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.24
Rot. Bonds6

About 2-[[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione

2-[[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 85469869) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID85469869
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name2-[[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C26H26N4O2/c31-25-22-5-1-2-6-23(22)26(32)30(25)19-21-10-8-20(9-11-21)12-14-28-15-17-29(18-16-28)24-7-3-4-13-27-24/h1-11,13H,12,14-19H2
InChIKeyUBOIPDLRIIBNGN-UHFFFAOYSA-N
XLogP3.24
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.24
H-Bond Donors ≤ 50
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-[[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione (CID 85469869) is 2-[[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of 2-[[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is UBOIPDLRIIBNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c31-25-22-5-1-2-6-23(22)26(32)30(25)19-21-10-8-20(9-11-21)12-14-28-15-17-29(18-16-28)24-7-3-4-13-27-24/h1-11,13H,12,14-19H2.
What are the key properties of 2-[[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione?
2-[[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 426.52 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 85469869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).