ethyl 4-[(E)-hydroxy-[(2S)-2-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C28H35N3O7 — CID 98320686

About ethyl 4-[(E)-hydroxy-[(2S)-2-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(E)-hydroxy-[(2S)-2-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 98320686) has the molecular formula C28H35N3O7 and a molecular weight of 525.60 g/mol. Its IUPAC name is ethyl 4-[(E)-hydroxy-[(2S)-2-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(E)-hydroxy-[(2S)-2-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
• PubChem CID: 98320686
• Molecular Formula: C28H35N3O7
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.25
• IUPAC Name: ethyl 4-[(E)-hydroxy-[(2S)-2-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-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(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2)c1C
• InChI: InChI=1S/C28H35N3O7/c1-5-38-28(35)23-17(2)21(18(3)29-23)25(32)22-24(19-8-6-9-20(16-19)36-4)31(27(34)26(22)33)11-7-10-30-12-14-37-15-13-30/h6,8-9,16,24,29,32H,5,7,10-15H2,1-4H3/b25-22+/t24-/m0/s1
• InChIKey: MAXNRGIRISNCPM-UVDRRRQGSA-N
• XLogP: 2.96
• TPSA: 121.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 ethyl 4-[(E)-hydroxy-[(2S)-2-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The IUPAC name of ethyl 4-[(E)-hydroxy-[(2S)-2-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 98320686) is ethyl 4-[(E)-hydroxy-[(2S)-2-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for ethyl 4-[(E)-hydroxy-[(2S)-2-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for ethyl 4-[(E)-hydroxy-[(2S)-2-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-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(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2)c1C.

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

The InChIKey is MAXNRGIRISNCPM-UVDRRRQGSA-N. The full InChI is InChI=1S/C28H35N3O7/c1-5-38-28(35)23-17(2)21(18(3)29-23)25(32)22-24(19-8-6-9-20(16-19)36-4)31(27(34)26(22)33)11-7-10-30-12-14-37-15-13-30/h6,8-9,16,24,29,32H,5,7,10-15H2,1-4H3/b25-22+/t24-/m0/s1.

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

ethyl 4-[(E)-hydroxy-[(2S)-2-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 525.60 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(E)-hydroxy-[(2S)-2-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 98320686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).