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

C27H26N4O3 — CID 110557677

IUPAC3-(4-methoxyphenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCN(c4ccccn4)CC3)C(=O)N(c3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C27H26N4O3/c1-19-6-5-7-21(18-19)31-26(32)24(20-9-11-22(34-2)12-10-20)25(27(31)33)30-16-14-29(15-17-30)23-8-3-4-13-28-23/h3-13,18H,14-17H2,1-2H3
InChIKeyJDOQOTQFWAWILI-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.51
Rot. Bonds5

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

3-(4-methoxyphenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110557677) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110557677
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name3-(4-methoxyphenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCN(c4ccccn4)CC3)C(=O)N(c3cccc(C)c3)C2=O)cc1
InChIInChI=1S/C27H26N4O3/c1-19-6-5-7-21(18-19)31-26(32)24(20-9-11-22(34-2)12-10-20)25(27(31)33)30-16-14-29(15-17-30)23-8-3-4-13-28-23/h3-13,18H,14-17H2,1-2H3
InChIKeyJDOQOTQFWAWILI-UHFFFAOYSA-N
XLogP3.51
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545318
3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110557674
1-(3-fluorophenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573283
3-(2,4-dimethylphenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110579934
1-(3-fluorophenyl)-3-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110544563
1-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573949
1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573783
1-ethyl-3-(4-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110556321
1-(3-fluorophenyl)-3-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110560369
1-(3-methylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110574057
3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(3-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561263
3-(4-methoxyphenyl)-1-propyl-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110556282

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-methoxyphenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione (CID 110557677) is 3-(4-methoxyphenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-methoxyphenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is COc1ccc(C2=C(N3CCN(c4ccccn4)CC3)C(=O)N(c3cccc(C)c3)C2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is JDOQOTQFWAWILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-19-6-5-7-21(18-19)31-26(32)24(20-9-11-22(34-2)12-10-20)25(27(31)33)30-16-14-29(15-17-30)23-8-3-4-13-28-23/h3-13,18H,14-17H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione?
3-(4-methoxyphenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 454.53 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110557677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).