(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

C25H28BrN3O4 — CID 28629354

IUPAC(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCN(C)c1ccc([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C25H28BrN3O4/c1-27(2)20-9-5-17(6-10-20)22-21(23(30)18-3-7-19(26)8-4-18)24(31)25(32)29(22)12-11-28-13-15-33-16-14-28/h3-10,22,30H,11-16H2,1-2H3/t22-/m1/s1
InChIKeyOIZWTOJRHLZIMH-JOCHJYFZSA-N
MW514.42 g/mol
LogP3.27
Rot. Bonds6

About (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione

(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (PubChem CID 28629354) has the molecular formula C25H28BrN3O4 and a molecular weight of 514.42 g/mol. Its IUPAC name is (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
PubChem CID28629354
Molecular FormulaC25H28BrN3O4
Molecular Weight514.42 g/mol
Exact Mass513.13
IUPAC Name(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
SMILESCN(C)c1ccc([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C25H28BrN3O4/c1-27(2)20-9-5-17(6-10-20)22-21(23(30)18-3-7-19(26)8-4-18)24(31)25(32)29(22)12-11-28-13-15-33-16-14-28/h3-10,22,30H,11-16H2,1-2H3/t22-/m1/s1
InChIKeyOIZWTOJRHLZIMH-JOCHJYFZSA-N
XLogP3.27
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E,5S)-5-(4-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 98166274
(4E,5S)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(4-methylphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 5436479
5-(4-bromophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 3250627
(4Z)-5-(4-bromophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6040969
(5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 28821586
(5R)-5-[4-(dimethylamino)phenyl]-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 28699171
4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5162779
4-[(E)-[2-(4-bromophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-N,N-dimethylbenzenesulfonamide
CID 6260246
5-(4-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 3734352
(4Z)-5-(3-bromophenyl)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6071154
(4E)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6028611
4-[hydroxy(phenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-phenylpyrrolidine-2,3-dione
CID 3676925

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione (CID 28629354) is (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is CN(C)c1ccc([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1.
What is the InChIKey of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
The InChIKey is OIZWTOJRHLZIMH-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28BrN3O4/c1-27(2)20-9-5-17(6-10-20)22-21(23(30)18-3-7-19(26)8-4-18)24(31)25(32)29(22)12-11-28-13-15-33-16-14-28/h3-10,22,30H,11-16H2,1-2H3/t22-/m1/s1.
What are the key properties of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione?
(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione has a molecular weight of 514.42 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-[4-(dimethylamino)phenyl]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28629354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).