3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C21H26N4O6 — CID 110541886

IUPAC3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc([N+](=O)[O-])cc2)=C(N2CCOCC2)C(=O)N1CCCN1CCOCC1
InChIInChI=1S/C21H26N4O6/c26-20-18(16-2-4-17(5-3-16)25(28)29)19(23-10-14-31-15-11-23)21(27)24(20)7-1-6-22-8-12-30-13-9-22/h2-5H,1,6-15H2
InChIKeyDDGHXFOYERAUBI-UHFFFAOYSA-N
MW430.46 g/mol
LogP0.73
Rot. Bonds7

About 3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110541886) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is 3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110541886
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc([N+](=O)[O-])cc2)=C(N2CCOCC2)C(=O)N1CCCN1CCOCC1
InChIInChI=1S/C21H26N4O6/c26-20-18(16-2-4-17(5-3-16)25(28)29)19(23-10-14-31-15-11-23)21(27)24(20)7-1-6-22-8-12-30-13-9-22/h2-5H,1,6-15H2
InChIKeyDDGHXFOYERAUBI-UHFFFAOYSA-N
XLogP0.73
TPSA105.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541866
3-chloro-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580687
3-(3,5-dimethylpiperidin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541862
1-benzyl-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541206
3-(4-fluorophenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110544425
3-(2,3-dihydroindol-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541872
3-(4-ethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110547159
1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110541738
3-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-2,5-dione
CID 110560193
1-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541041
3-(3,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(3-morpholin-4-ylpropyl)pyrrole-2,5-dione
CID 110549525
1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541739

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110541886) is 3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is O=C1C(c2ccc([N+](=O)[O-])cc2)=C(N2CCOCC2)C(=O)N1CCCN1CCOCC1.
What is the InChIKey of 3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is DDGHXFOYERAUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6/c26-20-18(16-2-4-17(5-3-16)25(28)29)19(23-10-14-31-15-11-23)21(27)24(20)7-1-6-22-8-12-30-13-9-22/h2-5H,1,6-15H2.
What are the key properties of 3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 430.46 g/mol, XLogP of 0.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110541886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).