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

C25H29N3O4 — CID 110548182

IUPAC1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCOc1cc(OC)cc(N2C(=O)C(c3ccc(C)c(C)c3)=C(N3CCN(C)CC3)C2=O)c1
InChIInChI=1S/C25H29N3O4/c1-16-6-7-18(12-17(16)2)22-23(27-10-8-26(3)9-11-27)25(30)28(24(22)29)19-13-20(31-4)15-21(14-19)32-5/h6-7,12-15H,8-11H2,1-5H3
InChIKeyRTNQXZMEHQIEGI-UHFFFAOYSA-N
MW435.52 g/mol
LogP2.85
Rot. Bonds5

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

1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (PubChem CID 110548182) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
PubChem CID110548182
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
SMILESCOc1cc(OC)cc(N2C(=O)C(c3ccc(C)c(C)c3)=C(N3CCN(C)CC3)C2=O)c1
InChIInChI=1S/C25H29N3O4/c1-16-6-7-18(12-17(16)2)22-23(27-10-8-26(3)9-11-27)25(30)28(24(22)29)19-13-20(31-4)15-21(14-19)32-5/h6-7,12-15H,8-11H2,1-5H3
InChIKeyRTNQXZMEHQIEGI-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

1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110548177
3-(3,4-dimethylphenyl)-1-(3-ethoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110548233
1-(3,5-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110577843
1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110548188
1-(3,5-dichlorophenyl)-3-(4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110557232
3-(4-methoxyphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110557863
4-[3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-2,5-dioxopyrrol-1-yl]benzenesulfonamide
CID 110550263
1-(3,4-dimethylphenyl)-3-(4-ethylpiperazin-1-yl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110557336
3-(3,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110564834
1-(2,5-dichlorophenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110550918
1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110560737
3-(3,4-dimethylphenyl)-1-(3,5-dimethylphenyl)-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110549682

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione (CID 110548182) is 1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is COc1cc(OC)cc(N2C(=O)C(c3ccc(C)c(C)c3)=C(N3CCN(C)CC3)C2=O)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
The InChIKey is RTNQXZMEHQIEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-16-6-7-18(12-17(16)2)22-23(27-10-8-26(3)9-11-27)25(30)28(24(22)29)19-13-20(31-4)15-21(14-19)32-5/h6-7,12-15H,8-11H2,1-5H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione?
1-(3,5-dimethoxyphenyl)-3-(3,4-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-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 110548182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).