(E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate

C25H27N5O5 — CID 6277706

About (E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate

(E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate (PubChem CID 6277706) has the molecular formula C25H27N5O5 and a molecular weight of 477.52 g/mol. Its IUPAC name is (E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate.

Molecular Properties

• Compound Name: (E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
• PubChem CID: 6277706
• Molecular Formula: C25H27N5O5
• Molecular Weight: 477.52 g/mol
• Exact Mass: 477.20
• IUPAC Name: (E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate
• 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)
• InChIKey: XSUYMSNJRXYMBH-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 135.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.52
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	2
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 (E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate?

The IUPAC name of (E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate (CID 6277706) is (E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate.

What is the SMILES notation for (E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate?

The canonical SMILES for (E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate 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 (E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate?

The InChIKey is XSUYMSNJRXYMBH-UHFFFAOYSA-N. 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).

What are the key properties of (E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate?

(E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate has a molecular weight of 477.52 g/mol, XLogP of 1.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-pyridin-4-ylpyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 6277706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).