ethyl 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate

C25H26ClN3O6 — CID 108692519

IUPACethyl 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)ccc3Cl)C2c2cccnc2)CC1
InChIInChI=1S/C25H26ClN3O6/c1-3-35-25(33)28-11-8-16(9-12-28)29-21(15-5-4-10-27-14-15)20(23(31)24(29)32)22(30)18-13-17(34-2)6-7-19(18)26/h4-7,10,13-14,16,21,30H,3,8-9,11-12H2,1-2H3/b22-20+
InChIKeyDXUKHNUMNGJGAR-LSDHQDQOSA-N
MW499.95 g/mol
LogP3.79
Rot. Bonds5

About ethyl 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate

ethyl 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 108692519) has the molecular formula C25H26ClN3O6 and a molecular weight of 499.95 g/mol. Its IUPAC name is ethyl 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID108692519
Molecular FormulaC25H26ClN3O6
Molecular Weight499.95 g/mol
Exact Mass499.15
IUPAC Nameethyl 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)ccc3Cl)C2c2cccnc2)CC1
InChIInChI=1S/C25H26ClN3O6/c1-3-35-25(33)28-11-8-16(9-12-28)29-21(15-5-4-10-27-14-15)20(23(31)24(29)32)22(30)18-13-17(34-2)6-7-19(18)26/h4-7,10,13-14,16,21,30H,3,8-9,11-12H2,1-2H3/b22-20+
InChIKeyDXUKHNUMNGJGAR-LSDHQDQOSA-N
XLogP3.79
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.95
LogP ≤ 53.79
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'}

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Related Compounds

(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-cyclohexyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631095
ethyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108692805
ethyl 4-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108692478
(4E)-1-cyclohexyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631058
(4E)-1-butyl-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631371
(4E)-1-cyclopentyl-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631803
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630707
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-1-(2,3-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629670
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631729
ethyl 4-[(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-2-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108692204
ethyl 4-[(4Z)-4-[hydroxy(1H-indol-3-yl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108692729
(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108628556

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate (CID 108692519) is ethyl 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)C(=O)/C(=C(/O)c3cc(OC)ccc3Cl)C2c2cccnc2)CC1.
What is the InChIKey of ethyl 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is DXUKHNUMNGJGAR-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H26ClN3O6/c1-3-35-25(33)28-11-8-16(9-12-28)29-21(15-5-4-10-27-14-15)20(23(31)24(29)32)22(30)18-13-17(34-2)6-7-19(18)26/h4-7,10,13-14,16,21,30H,3,8-9,11-12H2,1-2H3/b22-20+.
What are the key properties of ethyl 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 499.95 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 108692519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).