(E)-[2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate

C27H30N4O5 — CID 6160933

About (E)-[2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate

(E)-[2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate (PubChem CID 6160933) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is (E)-[2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate.

Molecular Properties

• Compound Name: (E)-[2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
• PubChem CID: 6160933
• Molecular Formula: C27H30N4O5
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.22
• IUPAC Name: (E)-[2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
• SMILES: COc1ccc(C2/C(=C(\[O-])c3c(C)nc4ccccn34)C(=O)C(=O)N2CCC[NH+]2CCOCC2)cc1
• InChI: InChI=1S/C27H30N4O5/c1-18-23(30-12-4-3-6-21(30)28-18)25(32)22-24(19-7-9-20(35-2)10-8-19)31(27(34)26(22)33)13-5-11-29-14-16-36-17-15-29/h3-4,6-10,12,24,32H,5,11,13-17H2,1-2H3/b25-22+
• InChIKey: OGLDNQHYPIFIKC-YYDJUVGSSA-N
• XLogP: 0.18
• TPSA: 100.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	0.18
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 (E)-[2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate?

The IUPAC name of (E)-[2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate (CID 6160933) is (E)-[2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate.

What is the SMILES notation for (E)-[2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate?

The canonical SMILES for (E)-[2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate is COc1ccc(C2/C(=C(\[O-])c3c(C)nc4ccccn34)C(=O)C(=O)N2CCC[NH+]2CCOCC2)cc1.

What is the InChIKey of (E)-[2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate?

The InChIKey is OGLDNQHYPIFIKC-YYDJUVGSSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-18-23(30-12-4-3-6-21(30)28-18)25(32)22-24(19-7-9-20(35-2)10-8-19)31(27(34)26(22)33)13-5-11-29-14-16-36-17-15-29/h3-4,6-10,12,24,32H,5,11,13-17H2,1-2H3/b25-22+.

What are the key properties of (E)-[2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate?

(E)-[2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate has a molecular weight of 490.56 g/mol, XLogP of 0.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[2-(4-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate is sourced from PubChem (CID 6160933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).