ethyl 4-[hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C26H28N4O5 — CID 4546224

About ethyl 4-[hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 4546224) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is ethyl 4-[hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 4546224
• Molecular Formula: C26H28N4O5
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.21
• IUPAC Name: ethyl 4-[hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2ccccc2)c1C
• InChI: InChI=1S/C26H28N4O5/c1-4-35-26(34)21-16(2)19(17(3)28-21)23(31)20-22(18-9-6-5-7-10-18)30(25(33)24(20)32)13-8-12-29-14-11-27-15-29/h5-7,9-11,14-15,22,28,31H,4,8,12-13H2,1-3H3
• InChIKey: QBZBODGDLXHIST-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 117.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	3.52
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-[hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of ethyl 4-[hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 4546224) is ethyl 4-[hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for ethyl 4-[hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for ethyl 4-[hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2ccccc2)c1C.

What is the InChIKey of ethyl 4-[hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is QBZBODGDLXHIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-4-35-26(34)21-16(2)19(17(3)28-21)23(31)20-22(18-9-6-5-7-10-18)30(25(33)24(20)32)13-8-12-29-14-11-27-15-29/h5-7,9-11,14-15,22,28,31H,4,8,12-13H2,1-3H3.

What are the key properties of ethyl 4-[hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

ethyl 4-[hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[hydroxy-[1-(3-imidazol-1-ylpropyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 4546224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).