ethyl 4-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate

C27H31N3O6 — CID 108692478

IUPACethyl 4-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(C3CCN(C(=O)OCC)CC3)C2c2cccnc2)c1
InChIInChI=1S/C27H31N3O6/c1-3-15-36-21-9-5-7-18(16-21)24(31)22-23(19-8-6-12-28-17-19)30(26(33)25(22)32)20-10-13-29(14-11-20)27(34)35-4-2/h5-9,12,16-17,20,23,31H,3-4,10-11,13-15H2,1-2H3/b24-22+
InChIKeyHQAUCRPFQVRRRV-ZNTNEXAZSA-N
MW493.56 g/mol
LogP3.91
Rot. Bonds7

About ethyl 4-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate

ethyl 4-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 108692478) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is ethyl 4-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID108692478
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Nameethyl 4-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(C3CCN(C(=O)OCC)CC3)C2c2cccnc2)c1
InChIInChI=1S/C27H31N3O6/c1-3-15-36-21-9-5-7-18(16-21)24(31)22-23(19-8-6-12-28-17-19)30(26(33)25(22)32)20-10-13-29(14-11-20)27(34)35-4-2/h5-9,12,16-17,20,23,31H,3-4,10-11,13-15H2,1-2H3/b24-22+
InChIKeyHQAUCRPFQVRRRV-ZNTNEXAZSA-N
XLogP3.91
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.91
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

ethyl 4-[(4E)-4-[(2-chloro-5-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate
CID 108692519
(4Z)-1-cyclopentyl-5-(3-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108636891
(4Z)-1-cyclohexyl-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631110
(4Z)-1-cyclopentyl-5-(4-ethoxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108635888
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 7272792
ethyl 2-[4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3257668
propyl 4-[[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]methyl]benzoate
CID 108724134
2-[(5S)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]ethyl-dimethylazanium
CID 7272787
4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3153252
(4Z)-1-cyclopentyl-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 108595727
(4E)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590726
(4E)-1-benzyl-4-[(3-butoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6301615

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate (CID 108692478) is ethyl 4-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(C3CCN(C(=O)OCC)CC3)C2c2cccnc2)c1.
What is the InChIKey of ethyl 4-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is HQAUCRPFQVRRRV-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-3-15-36-21-9-5-7-18(16-21)24(31)22-23(19-8-6-12-28-17-19)30(26(33)25(22)32)20-10-13-29(14-11-20)27(34)35-4-2/h5-9,12,16-17,20,23,31H,3-4,10-11,13-15H2,1-2H3/b24-22+.
What are the key properties of ethyl 4-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4E)-4-[hydroxy-(3-propoxyphenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 108692478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).