2-methoxyethyl 5-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C25H31N5O6 — CID 46471806

About 2-methoxyethyl 5-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

2-methoxyethyl 5-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 46471806) has the molecular formula C25H31N5O6 and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-methoxyethyl 5-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 5-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 46471806
• Molecular Formula: C25H31N5O6
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.23
• IUPAC Name: 2-methoxyethyl 5-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: COCCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(Cc3nc(-c4ccc(OC)cc4)no3)CC2)c1C
• InChI: InChI=1S/C25H31N5O6/c1-16-21(25(32)35-14-13-33-3)17(2)26-22(16)24(31)30-11-9-29(10-12-30)15-20-27-23(28-36-20)18-5-7-19(34-4)8-6-18/h5-8,26H,9-15H2,1-4H3
• InChIKey: LIHUWITZJJOZHI-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 123.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of 2-methoxyethyl 5-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 46471806) is 2-methoxyethyl 5-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for 2-methoxyethyl 5-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for 2-methoxyethyl 5-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)N2CCN(Cc3nc(-c4ccc(OC)cc4)no3)CC2)c1C.

What is the InChIKey of 2-methoxyethyl 5-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is LIHUWITZJJOZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O6/c1-16-21(25(32)35-14-13-33-3)17(2)26-22(16)24(31)30-11-9-29(10-12-30)15-20-27-23(28-36-20)18-5-7-19(34-4)8-6-18/h5-8,26H,9-15H2,1-4H3.

What are the key properties of 2-methoxyethyl 5-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

2-methoxyethyl 5-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 497.55 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 5-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46471806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).