dibenzyl 2-[4-[[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate

C35H37N5O7 — CID 70050476

About dibenzyl 2-[4-[[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate

dibenzyl 2-[4-[[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate (PubChem CID 70050476) has the molecular formula C35H37N5O7 and a molecular weight of 639.71 g/mol. Its IUPAC name is dibenzyl 2-[4-[[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate.

Molecular Properties

• Compound Name: dibenzyl 2-[4-[[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate
• PubChem CID: 70050476
• Molecular Formula: C35H37N5O7
• Molecular Weight: 639.71 g/mol
• Exact Mass: 639.27
• IUPAC Name: dibenzyl 2-[4-[[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate
• SMILES: Cc1nc(-c2ccc(N3CC(CN4CCN(C(CC(=O)OCc5ccccc5)C(=O)OCc5ccccc5)CC4)OC3=O)cc2)no1
• InChI: InChI=1S/C35H37N5O7/c1-25-36-33(37-47-25)28-12-14-29(15-13-28)40-22-30(46-35(40)43)21-38-16-18-39(19-17-38)31(34(42)45-24-27-10-6-3-7-11-27)20-32(41)44-23-26-8-4-2-5-9-26/h2-15,30-31H,16-24H2,1H3
• InChIKey: HVOUFUMLERFJHM-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 127.54 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.71
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[4-[[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate?

The IUPAC name of dibenzyl 2-[4-[[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate (CID 70050476) is dibenzyl 2-[4-[[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate.

What is the SMILES notation for dibenzyl 2-[4-[[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate?

The canonical SMILES for dibenzyl 2-[4-[[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate is Cc1nc(-c2ccc(N3CC(CN4CCN(C(CC(=O)OCc5ccccc5)C(=O)OCc5ccccc5)CC4)OC3=O)cc2)no1.

What is the InChIKey of dibenzyl 2-[4-[[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate?

The InChIKey is HVOUFUMLERFJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O7/c1-25-36-33(37-47-25)28-12-14-29(15-13-28)40-22-30(46-35(40)43)21-38-16-18-39(19-17-38)31(34(42)45-24-27-10-6-3-7-11-27)20-32(41)44-23-26-8-4-2-5-9-26/h2-15,30-31H,16-24H2,1H3.

What are the key properties of dibenzyl 2-[4-[[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate?

dibenzyl 2-[4-[[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate has a molecular weight of 639.71 g/mol, XLogP of 4.23, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 2-[4-[[3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]butanedioate is sourced from PubChem (CID 70050476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).