ethyl 4-[(Z)-[1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C26H34N4O5 — CID 42952192

About ethyl 4-[(Z)-[1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(Z)-[1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42952192) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is ethyl 4-[(Z)-[1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(Z)-[1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 42952192
• Molecular Formula: C26H34N4O5
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.25
• IUPAC Name: ethyl 4-[(Z)-[1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN(CC)CC)C2c2cccnc2)c1C
• InChI: InChI=1S/C26H34N4O5/c1-6-29(7-2)13-10-14-30-22(18-11-9-12-27-15-18)20(24(32)25(30)33)23(31)19-16(4)21(28-17(19)5)26(34)35-8-3/h9,11-12,15,22,28,31H,6-8,10,13-14H2,1-5H3/b23-20-
• InChIKey: IUQUWBPSJMVTCK-ATJXCDBQSA-N
• XLogP: 3.36
• TPSA: 115.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
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-[(Z)-[1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of ethyl 4-[(Z)-[1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42952192) is ethyl 4-[(Z)-[1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for ethyl 4-[(Z)-[1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for ethyl 4-[(Z)-[1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(/C(O)=C2/C(=O)C(=O)N(CCCN(CC)CC)C2c2cccnc2)c1C.

What is the InChIKey of ethyl 4-[(Z)-[1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is IUQUWBPSJMVTCK-ATJXCDBQSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-6-29(7-2)13-10-14-30-22(18-11-9-12-27-15-18)20(24(32)25(30)33)23(31)19-16(4)21(28-17(19)5)26(34)35-8-3/h9,11-12,15,22,28,31H,6-8,10,13-14H2,1-5H3/b23-20-.

What are the key properties of ethyl 4-[(Z)-[1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

ethyl 4-[(Z)-[1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(Z)-[1-[3-(diethylamino)propyl]-4,5-dioxo-2-pyridin-3-ylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42952192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).