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

C28H35N3O8 — CID 6318256

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

methyl 4-[(E)-[2-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 6318256) has the molecular formula C28H35N3O8 and a molecular weight of 541.60 g/mol. Its IUPAC name is methyl 4-[(E)-[2-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[(E)-[2-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 6318256
• Molecular Formula: C28H35N3O8
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.24
• IUPAC Name: methyl 4-[(E)-[2-(2,4-dimethoxyphenyl)-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)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(OC)cc2OC)c1C
• InChI: InChI=1S/C28H35N3O8/c1-16-21(17(2)29-23(16)28(35)38-5)25(32)22-24(19-8-7-18(36-3)15-20(19)37-4)31(27(34)26(22)33)10-6-9-30-11-13-39-14-12-30/h7-8,15,24,29,32H,6,9-14H2,1-5H3/b25-22+
• InChIKey: YUWWXNJOGZTFQG-YYDJUVGSSA-N
• XLogP: 2.58
• TPSA: 130.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of methyl 4-[(E)-[2-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 6318256) is methyl 4-[(E)-[2-(2,4-dimethoxyphenyl)-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-[(E)-[2-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for methyl 4-[(E)-[2-(2,4-dimethoxyphenyl)-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)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccc(OC)cc2OC)c1C.

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

The InChIKey is YUWWXNJOGZTFQG-YYDJUVGSSA-N. The full InChI is InChI=1S/C28H35N3O8/c1-16-21(17(2)29-23(16)28(35)38-5)25(32)22-24(19-8-7-18(36-3)15-20(19)37-4)31(27(34)26(22)33)10-6-9-30-11-13-39-14-12-30/h7-8,15,24,29,32H,6,9-14H2,1-5H3/b25-22+.

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

methyl 4-[(E)-[2-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 541.60 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(E)-[2-(2,4-dimethoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 6318256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).