3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

C25H29N3O4 — CID 110564834

IUPAC3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(c3cc(C)ccc3C)C2=O)cc1OC
InChIInChI=1S/C25H29N3O4/c1-16-6-7-17(2)19(14-16)28-24(29)22(18-8-9-20(31-4)21(15-18)32-5)23(25(28)30)27-12-10-26(3)11-13-27/h6-9,14-15H,10-13H2,1-5H3
InChIKeyXJNZRTOFZXXITH-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.85
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione

3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110564834) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110564834
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(c3cc(C)ccc3C)C2=O)cc1OC
InChIInChI=1S/C25H29N3O4/c1-16-6-7-17(2)19(14-16)28-24(29)22(18-8-9-20(31-4)21(15-18)32-5)23(25(28)30)27-12-10-26(3)11-13-27/h6-9,14-15H,10-13H2,1-5H3
InChIKeyXJNZRTOFZXXITH-UHFFFAOYSA-N
XLogP2.85
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.85
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-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110564830
3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110564828
3-(3,4-dimethoxyphenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110564803
1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110548182
1-(2,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557467
1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110573778
1-(2,5-dimethylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573785
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110545763
3-(2,6-dimethylmorpholin-4-yl)-4-(3,4-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)pyrrole-2,5-dione
CID 110550636
3-(4-ethylpiperazin-1-yl)-1-(2-methoxy-5-methylphenyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557994
1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573783
1-(2,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110550918

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 110564834) is 3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is COc1ccc(C2=C(N3CCN(C)CC3)C(=O)N(c3cc(C)ccc3C)C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is XJNZRTOFZXXITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-16-6-7-17(2)19(14-16)28-24(29)22(18-8-9-20(31-4)21(15-18)32-5)23(25(28)30)27-12-10-26(3)11-13-27/h6-9,14-15H,10-13H2,1-5H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione has a molecular weight of 435.52 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110564834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).