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

C22H19N3O7 — CID 110541041

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc([N+](=O)[O-])cc2)=C(N2CCOCC2)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H19N3O7/c26-21-19(15-2-4-16(5-3-15)25(28)29)20(23-7-9-30-10-8-23)22(27)24(21)12-14-1-6-17-18(11-14)32-13-31-17/h1-6,11H,7-10,12-13H2
InChIKeyQEAWUKTWPWXYAZ-UHFFFAOYSA-N
MW437.41 g/mol
LogP1.94
Rot. Bonds5

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

1-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110541041) has the molecular formula C22H19N3O7 and a molecular weight of 437.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110541041
Molecular FormulaC22H19N3O7
Molecular Weight437.41 g/mol
Exact Mass437.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(c2ccc([N+](=O)[O-])cc2)=C(N2CCOCC2)C(=O)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H19N3O7/c26-21-19(15-2-4-16(5-3-15)25(28)29)20(23-7-9-30-10-8-23)22(27)24(21)12-14-1-6-17-18(11-14)32-13-31-17/h1-6,11H,7-10,12-13H2
InChIKeyQEAWUKTWPWXYAZ-UHFFFAOYSA-N
XLogP1.94
TPSA111.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 51.94
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'}

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-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

1-benzyl-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541206
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110543391
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541047
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110543387
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110572066
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546310
3-morpholin-4-yl-1-(3-morpholin-4-ylpropyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541886
3-(4-ethylpiperazin-1-yl)-1-(2-morpholin-4-ylethyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541866
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543392
4-[[3-(4-methylphenyl)-4-morpholin-4-yl-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide
CID 110572823
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 8659250
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7180260

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110541041) is 1-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione is O=C1C(c2ccc([N+](=O)[O-])cc2)=C(N2CCOCC2)C(=O)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is QEAWUKTWPWXYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O7/c26-21-19(15-2-4-16(5-3-15)25(28)29)20(23-7-9-30-10-8-23)22(27)24(21)12-14-1-6-17-18(11-14)32-13-31-17/h1-6,11H,7-10,12-13H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 437.41 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-morpholin-4-yl-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110541041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).