3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione

C21H27N3O5 — CID 110541237

IUPAC3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CC(C)OC(C)C2)C1=O
InChIInChI=1S/C21H27N3O5/c1-4-5-6-11-23-20(25)18(16-7-9-17(10-8-16)24(27)28)19(21(23)26)22-12-14(2)29-15(3)13-22/h7-10,14-15H,4-6,11-13H2,1-3H3
InChIKeyWYXOXFNGQMXKNZ-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.97
Rot. Bonds7

About 3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione

3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione (PubChem CID 110541237) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
PubChem CID110541237
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CC(C)OC(C)C2)C1=O
InChIInChI=1S/C21H27N3O5/c1-4-5-6-11-23-20(25)18(16-7-9-17(10-8-16)24(27)28)19(21(23)26)22-12-14(2)29-15(3)13-22/h7-10,14-15H,4-6,11-13H2,1-3H3
InChIKeyWYXOXFNGQMXKNZ-UHFFFAOYSA-N
XLogP2.97
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,6-dimethylmorpholin-4-yl)-4-(4-fluorophenyl)-1-pentylpyrrole-2,5-dione
CID 110543640
1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541739
3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-octylpyrrole-2,5-dione
CID 110541900
1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110541738
1-butyl-3-(4-chlorophenyl)-4-(2,6-dimethylmorpholin-4-yl)pyrrole-2,5-dione
CID 110569559
3-(2,6-dimethylmorpholin-4-yl)-1-[(4-fluorophenyl)methyl]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541634
1-cyclooctyl-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541549
1-(3-butoxypropyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577119
3-(3,5-dimethylpiperidin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541862
3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541886
1-(4-chloro-2-methylphenyl)-3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542613
3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110541600

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione?
The IUPAC name of 3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione (CID 110541237) is 3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione.
What is the SMILES notation for 3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione?
The canonical SMILES for 3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione is CCCCCN1C(=O)C(c2ccc([N+](=O)[O-])cc2)=C(N2CC(C)OC(C)C2)C1=O.
What is the InChIKey of 3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione?
The InChIKey is WYXOXFNGQMXKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-4-5-6-11-23-20(25)18(16-7-9-17(10-8-16)24(27)28)19(21(23)26)22-12-14(2)29-15(3)13-22/h7-10,14-15H,4-6,11-13H2,1-3H3.
What are the key properties of 3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione?
3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione has a molecular weight of 401.46 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione is sourced from PubChem (CID 110541237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).