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

C25H29N3O4 — CID 110577843

IUPAC1-(3,5-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCOc1cc(OC)cc(N2C(=O)C(c3ccc(C)cc3C)=C(N3CCN(C)CC3)C2=O)c1
InChIInChI=1S/C25H29N3O4/c1-16-6-7-21(17(2)12-16)22-23(27-10-8-26(3)9-11-27)25(30)28(24(22)29)18-13-19(31-4)15-20(14-18)32-5/h6-7,12-15H,8-11H2,1-5H3
InChIKeyCQVZOZHDJYCBSH-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.85
Rot. Bonds5

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

1-(3,5-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110577843) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110577843
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name1-(3,5-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCOc1cc(OC)cc(N2C(=O)C(c3ccc(C)cc3C)=C(N3CCN(C)CC3)C2=O)c1
InChIInChI=1S/C25H29N3O4/c1-16-6-7-21(17(2)12-16)22-23(27-10-8-26(3)9-11-27)25(30)28(24(22)29)18-13-19(31-4)15-20(14-18)32-5/h6-7,12-15H,8-11H2,1-5H3
InChIKeyCQVZOZHDJYCBSH-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-(2,4-dimethylphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580127
1,3-bis(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580300
1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110548182
1-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578215
3-(2,3-dihydroindol-1-yl)-1-(3,5-dimethoxyphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110577847
3-(2,4-dimethylphenyl)-1-(2-fluorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110579487
3-(4-methoxyphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110557863
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110579543
3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110580064
3-(2,4-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 110580126
3-(2,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110579648
3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione
CID 110578488

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 110577843) is 1-(3,5-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is COc1cc(OC)cc(N2C(=O)C(c3ccc(C)cc3C)=C(N3CCN(C)CC3)C2=O)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is CQVZOZHDJYCBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-16-6-7-21(17(2)12-16)22-23(27-10-8-26(3)9-11-27)25(30)28(24(22)29)18-13-19(31-4)15-20(14-18)32-5/h6-7,12-15H,8-11H2,1-5H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
1-(3,5-dimethoxyphenyl)-3-(2,4-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 1-(3,5-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110577843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).