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

C28H33N3O6 — CID 108692793

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

ethyl 4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 108692793) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is ethyl 4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 108692793
• Molecular Formula: C28H33N3O6
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.24
• IUPAC Name: ethyl 4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)c(C)c3)C2c2ccncc2)CC1
• InChI: InChI=1S/C28H33N3O6/c1-5-36-28(35)30-14-10-21(11-15-30)31-24(19-8-12-29-13-9-19)23(26(33)27(31)34)25(32)20-6-7-22(18(4)16-20)37-17(2)3/h6-9,12-13,16-17,21,24,32H,5,10-11,14-15H2,1-4H3/b25-23+
• InChIKey: SDBJJQIJJYHYCR-WJTDDFOZSA-N
• XLogP: 4.22
• TPSA: 109.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate (CID 108692793) is ethyl 4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)c(C)c3)C2c2ccncc2)CC1.

What is the InChIKey of ethyl 4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate?

The InChIKey is SDBJJQIJJYHYCR-WJTDDFOZSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-5-36-28(35)30-14-10-21(11-15-30)31-24(19-8-12-29-13-9-19)23(26(33)27(31)34)25(32)20-6-7-22(18(4)16-20)37-17(2)3/h6-9,12-13,16-17,21,24,32H,5,10-11,14-15H2,1-4H3/b25-23+.

What are the key properties of ethyl 4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate?

ethyl 4-[(4E)-4-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 507.59 g/mol, XLogP of 4.22, 6 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-methyl-4-propan-2-yloxyphenyl)methylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 108692793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).