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

C24H25N3O4 — CID 110542421

IUPAC3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N3CC(C)CC(C)C3)C2=O)c1
InChIInChI=1S/C24H25N3O4/c1-15-5-4-6-20(12-15)26-23(28)21(18-7-9-19(10-8-18)27(30)31)22(24(26)29)25-13-16(2)11-17(3)14-25/h4-10,12,16-17H,11,13-14H2,1-3H3
InChIKeySPTUSFDAEFEXKF-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.17
Rot. Bonds4

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

3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542421) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542421
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N3CC(C)CC(C)C3)C2=O)c1
InChIInChI=1S/C24H25N3O4/c1-15-5-4-6-20(12-15)26-23(28)21(18-7-9-19(10-8-18)27(30)31)22(24(26)29)25-13-16(2)11-17(3)14-25/h4-10,12,16-17H,11,13-14H2,1-3H3
InChIKeySPTUSFDAEFEXKF-UHFFFAOYSA-N
XLogP4.17
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.17
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

1-(3,4-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542160
3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110576038
3-(3,5-dimethylpiperidin-1-yl)-1,4-bis(4-methylphenyl)pyrrole-2,5-dione
CID 110574305
3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110571638
3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110540798
1-benzyl-3-(3,5-dimethylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541203
3-[4-(3-methylphenyl)piperazin-1-yl]-4-(4-nitrophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110541934
3-(3,5-dimethylpiperidin-1-yl)-1-(3-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110558486
3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110571740
1-(3-methylphenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110574057
1-(2,3-dimethylphenyl)-3-(3,5-dimethylpiperidin-1-yl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573808
1,3-bis(4-chlorophenyl)-4-(3,5-dimethylpiperidin-1-yl)pyrrole-2,5-dione
CID 110570834

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542421) is 3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is Cc1cccc(N2C(=O)C(c3ccc([N+](=O)[O-])cc3)=C(N3CC(C)CC(C)C3)C2=O)c1.
What is the InChIKey of 3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is SPTUSFDAEFEXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-15-5-4-6-20(12-15)26-23(28)21(18-7-9-19(10-8-18)27(30)31)22(24(26)29)25-13-16(2)11-17(3)14-25/h4-10,12,16-17H,11,13-14H2,1-3H3.
What are the key properties of 3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 419.48 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpiperidin-1-yl)-1-(3-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).