ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C25H28N5O5+ — CID 44656902

About ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 44656902) has the molecular formula C25H28N5O5+ and a molecular weight of 478.53 g/mol. Its IUPAC name is ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 44656902
• Molecular Formula: C25H28N5O5+
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.21
• IUPAC Name: ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccncc2)c1C
• InChI: InChI=1S/C25H27N5O5/c1-4-35-25(34)20-15(2)18(16(3)28-20)22(31)19-21(17-6-8-26-9-7-17)30(24(33)23(19)32)12-5-11-29-13-10-27-14-29/h6-10,13-14,21H,4-5,11-12H2,1-3H3,(H2,28,31,32,34)/p+1
• InChIKey: XSUYMSNJRXYMBH-UHFFFAOYSA-O
• XLogP: 2.33
• TPSA: 132.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 44656902) is ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2ccncc2)c1C.

What is the InChIKey of ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is XSUYMSNJRXYMBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27N5O5/c1-4-35-25(34)20-15(2)18(16(3)28-20)22(31)19-21(17-6-8-26-9-7-17)30(24(33)23(19)32)12-5-11-29-13-10-27-14-29/h6-10,13-14,21H,4-5,11-12H2,1-3H3,(H2,28,31,32,34)/p+1.

What are the key properties of ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 478.53 g/mol, XLogP of 2.33, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(E)-hydroxy-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 44656902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).