(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C25H27N3O6 — CID 1296016

IUPAC(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C25H27N3O6/c1-16-6-7-17(2)20(14-16)23(29)21-22(18-4-3-5-19(15-18)28(32)33)27(25(31)24(21)30)9-8-26-10-12-34-13-11-26/h3-7,14-15,22,29H,8-13H2,1-2H3/t22-/m1/s1
InChIKeyHXBKPUIRQSDGPJ-JOCHJYFZSA-N
MW465.51 g/mol
LogP2.97
Rot. Bonds6

About (5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 1296016) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is (5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID1296016
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Name(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C25H27N3O6/c1-16-6-7-17(2)20(14-16)23(29)21-22(18-4-3-5-19(15-18)28(32)33)27(25(31)24(21)30)9-8-26-10-12-34-13-11-26/h3-7,14-15,22,29H,8-13H2,1-2H3/t22-/m1/s1
InChIKeyHXBKPUIRQSDGPJ-JOCHJYFZSA-N
XLogP2.97
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-1-[2-(dimethylamino)ethyl]-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 6123059
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 6123260
(5R)-4-[hydroxy-(5-methyl-1-phenylpyrazol-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 94854415
4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 4864082
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 647021
(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(furan-2-yl)-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
CID 1082545
4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 5088302
4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 2926103
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 3735805
(4E)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 18811918
(4E)-5-(4-tert-butylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 6123125
(4E)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 6123179

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 1296016) is (5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is Cc1ccc(C)c(C(O)=C2C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of (5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is HXBKPUIRQSDGPJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-16-6-7-17(2)20(14-16)23(29)21-22(18-4-3-5-19(15-18)28(32)33)27(25(31)24(21)30)9-8-26-10-12-34-13-11-26/h3-7,14-15,22,29H,8-13H2,1-2H3/t22-/m1/s1.
What are the key properties of (5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
(5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 465.51 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1296016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).