methyl 4-[[2-(4-bromophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C26H30BrN3O6 — CID 4635525

About methyl 4-[[2-(4-bromophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[[2-(4-bromophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 4635525) has the molecular formula C26H30BrN3O6 and a molecular weight of 560.45 g/mol. Its IUPAC name is methyl 4-[[2-(4-bromophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[2-(4-bromophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 4635525
• Molecular Formula: C26H30BrN3O6
• Molecular Weight: 560.45 g/mol
• Exact Mass: 559.13
• IUPAC Name: methyl 4-[[2-(4-bromophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• SMILES: COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(Br)cc2)c1C
• InChI: InChI=1S/C26H30BrN3O6/c1-15-19(16(2)28-21(15)26(34)35-3)23(31)20-22(17-5-7-18(27)8-6-17)30(25(33)24(20)32)10-4-9-29-11-13-36-14-12-29/h5-8,22,28,31H,4,9-14H2,1-3H3
• InChIKey: CEAOSRJYOJBJKR-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 112.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.45
LogP ≤ 5	3.32
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 methyl 4-[[2-(4-bromophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of methyl 4-[[2-(4-bromophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 4635525) is methyl 4-[[2-(4-bromophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for methyl 4-[[2-(4-bromophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for methyl 4-[[2-(4-bromophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(Br)cc2)c1C.

What is the InChIKey of methyl 4-[[2-(4-bromophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The InChIKey is CEAOSRJYOJBJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrN3O6/c1-15-19(16(2)28-21(15)26(34)35-3)23(31)20-22(17-5-7-18(27)8-6-17)30(25(33)24(20)32)10-4-9-29-11-13-36-14-12-29/h5-8,22,28,31H,4,9-14H2,1-3H3.

What are the key properties of methyl 4-[[2-(4-bromophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

methyl 4-[[2-(4-bromophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 560.45 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-(4-bromophenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 4635525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).