1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione

C28H28N4O2 — CID 110573783

IUPAC1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(c4ccccn4)CC3)C(=O)N(c3cc(C)ccc3C)C2=O)cc1
InChIInChI=1S/C28H28N4O2/c1-19-8-11-22(12-9-19)25-26(31-16-14-30(15-17-31)24-6-4-5-13-29-24)28(34)32(27(25)33)23-18-20(2)7-10-21(23)3/h4-13,18H,14-17H2,1-3H3
InChIKeyHGBVMRSHPBHRBC-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.11
Rot. Bonds4

About 1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione

1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110573783) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110573783
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCc1ccc(C2=C(N3CCN(c4ccccn4)CC3)C(=O)N(c3cc(C)ccc3C)C2=O)cc1
InChIInChI=1S/C28H28N4O2/c1-19-8-11-22(12-9-19)25-26(31-16-14-30(15-17-31)24-6-4-5-13-29-24)28(34)32(27(25)33)23-18-20(2)7-10-21(23)3/h4-13,18H,14-17H2,1-3H3
InChIKeyHGBVMRSHPBHRBC-UHFFFAOYSA-N
XLogP4.11
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.11
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-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545047
1-(2-methylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110574602
1-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573949
1-(3-fluorophenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573283
1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110573778
3-(4-fluorophenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545318
3-(4-methoxyphenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110557677
1-(2,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573785
3-(2,4-dimethylphenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110579934
2-(2,5-dimethylphenyl)-5-(4-pyridin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione
CID 112790786
1,3-bis(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544647
1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110545042

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (CID 110573783) is 1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is Cc1ccc(C2=C(N3CCN(c4ccccn4)CC3)C(=O)N(c3cc(C)ccc3C)C2=O)cc1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is HGBVMRSHPBHRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-19-8-11-22(12-9-19)25-26(31-16-14-30(15-17-31)24-6-4-5-13-29-24)28(34)32(27(25)33)23-18-20(2)7-10-21(23)3/h4-13,18H,14-17H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 452.56 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110573783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).