3-phenyl-1-(4-propan-2-ylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione

C28H28N4O2 — CID 110561881

IUPAC3-phenyl-1-(4-propan-2-ylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCC(C)c1ccc(N2C(=O)C(c3ccccc3)=C(N3CCN(c4ccccn4)CC3)C2=O)cc1
InChIInChI=1S/C28H28N4O2/c1-20(2)21-11-13-23(14-12-21)32-27(33)25(22-8-4-3-5-9-22)26(28(32)34)31-18-16-30(17-19-31)24-10-6-7-15-29-24/h3-15,20H,16-19H2,1-2H3
InChIKeyIYRDUQHJGUVUQY-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.31
Rot. Bonds5

About 3-phenyl-1-(4-propan-2-ylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione

3-phenyl-1-(4-propan-2-ylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110561881) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 3-phenyl-1-(4-propan-2-ylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-phenyl-1-(4-propan-2-ylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110561881
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name3-phenyl-1-(4-propan-2-ylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCC(C)c1ccc(N2C(=O)C(c3ccccc3)=C(N3CCN(c4ccccn4)CC3)C2=O)cc1
InChIInChI=1S/C28H28N4O2/c1-20(2)21-11-13-23(14-12-21)32-27(33)25(22-8-4-3-5-9-22)26(28(32)34)31-18-16-30(17-19-31)24-10-6-7-15-29-24/h3-15,20H,16-19H2,1-2H3
InChIKeyIYRDUQHJGUVUQY-UHFFFAOYSA-N
XLogP4.31
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573949
1,3-bis(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544647
1-(3-fluorophenyl)-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110560369
1-(3-fluorophenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573283
1-(2-methylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110574602
1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544563
3-(4-fluorophenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545318
1-(3,4-dimethylphenyl)-3-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110560778
3-phenyl-1-(2-propan-2-yloxyethyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110559568
1-cyclohexyl-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110559607
1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573783
3-(4-methoxyphenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110557677

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-(4-propan-2-ylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-phenyl-1-(4-propan-2-ylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (CID 110561881) is 3-phenyl-1-(4-propan-2-ylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-phenyl-1-(4-propan-2-ylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-phenyl-1-(4-propan-2-ylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is CC(C)c1ccc(N2C(=O)C(c3ccccc3)=C(N3CCN(c4ccccn4)CC3)C2=O)cc1.
What is the InChIKey of 3-phenyl-1-(4-propan-2-ylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is IYRDUQHJGUVUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-20(2)21-11-13-23(14-12-21)32-27(33)25(22-8-4-3-5-9-22)26(28(32)34)31-18-16-30(17-19-31)24-10-6-7-15-29-24/h3-15,20H,16-19H2,1-2H3.
What are the key properties of 3-phenyl-1-(4-propan-2-ylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
3-phenyl-1-(4-propan-2-ylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 452.56 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-(4-propan-2-ylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110561881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).