1-(3,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C25H27N3O4 — CID 110542160

IUPAC1-(3,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N3CC(C)CC(C)C3)C2=O)cc1C
InChIInChI=1S/C25H27N3O4/c1-15-11-16(2)14-26(13-15)23-22(19-6-9-20(10-7-19)28(31)32)24(29)27(25(23)30)21-8-5-17(3)18(4)12-21/h5-10,12,15-16H,11,13-14H2,1-4H3
InChIKeyWPCZMMXXDLDBRQ-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.47
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione

1-(3,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542160) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542160
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name1-(3,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1ccc(N2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N3CC(C)CC(C)C3)C2=O)cc1C
InChIInChI=1S/C25H27N3O4/c1-15-11-16(2)14-26(13-15)23-22(19-6-9-20(10-7-19)28(31)32)24(29)27(25(23)30)21-8-5-17(3)18(4)12-21/h5-10,12,15-16H,11,13-14H2,1-4H3
InChIKeyWPCZMMXXDLDBRQ-UHFFFAOYSA-N
XLogP4.47
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542421
3-(3,5-dimethylpiperidin-1-yl)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574305
1-(3,5-dimethoxyphenyl)-3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110548177
1-(3,4-dimethylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542180
1,3-bis(4-chlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110570834
3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110571740
1-(3-chloro-4-fluorophenyl)-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542313
1-benzyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541203
4-[3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110542694
3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110540798
3-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110564777
1-(4-chloro-2-methylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542613

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542160) is 1-(3,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is Cc1ccc(N2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N3CC(C)CC(C)C3)C2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is WPCZMMXXDLDBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-15-11-16(2)14-26(13-15)23-22(19-6-9-20(10-7-19)28(31)32)24(29)27(25(23)30)21-8-5-17(3)18(4)12-21/h5-10,12,15-16H,11,13-14H2,1-4H3.
What are the key properties of 1-(3,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(3,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 433.51 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).