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

C26H27Cl2N3O7 — CID 108692805

IUPACethyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)c(Cl)c3OC)C2c2ccncc2)CC1
InChIInChI=1S/C26H27Cl2N3O7/c1-4-38-26(35)30-11-7-15(8-12-30)31-20(14-5-9-29-10-6-14)18(22(33)25(31)34)21(32)16-13-17(27)24(37-3)19(28)23(16)36-2/h5-6,9-10,13,15,20,32H,4,7-8,11-12H2,1-3H3/b21-18+
InChIKeyATQYGBUDLINCIR-DYTRJAOYSA-N
MW564.42 g/mol
LogP4.45
Rot. Bonds6

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

ethyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 108692805) has the molecular formula C26H27Cl2N3O7 and a molecular weight of 564.42 g/mol. Its IUPAC name is ethyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID108692805
Molecular FormulaC26H27Cl2N3O7
Molecular Weight564.42 g/mol
Exact Mass563.12
IUPAC Nameethyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)c(Cl)c3OC)C2c2ccncc2)CC1
InChIInChI=1S/C26H27Cl2N3O7/c1-4-38-26(35)30-11-7-15(8-12-30)31-20(14-5-9-29-10-6-14)18(22(33)25(31)34)21(32)16-13-17(27)24(37-3)19(28)23(16)36-2/h5-6,9-10,13,15,20,32H,4,7-8,11-12H2,1-3H3/b21-18+
InChIKeyATQYGBUDLINCIR-DYTRJAOYSA-N
XLogP4.45
TPSA118.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.42
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of 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) is ethyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)C(=O)/C(=C(/O)c3cc(Cl)c(OC)c(Cl)c3OC)C2c2ccncc2)CC1.
What is the InChIKey of ethyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is ATQYGBUDLINCIR-DYTRJAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O7/c1-4-38-26(35)30-11-7-15(8-12-30)31-20(14-5-9-29-10-6-14)18(22(33)25(31)34)21(32)16-13-17(27)24(37-3)19(28)23(16)36-2/h5-6,9-10,13,15,20,32H,4,7-8,11-12H2,1-3H3/b21-18+.
What are the key properties of ethyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 564.42 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4E)-4-[(3,5-dichloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 108692805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).