ethyl 2-[4-[[3-[4-[N'-(2-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate

C26H30N6O7 — CID 22435133

About ethyl 2-[4-[[3-[4-[N'-(2-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate

ethyl 2-[4-[[3-[4-[N'-(2-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (PubChem CID 22435133) has the molecular formula C26H30N6O7 and a molecular weight of 538.56 g/mol. Its IUPAC name is ethyl 2-[4-[[3-[4-[N'-(2-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[3-[4-[N'-(2-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
• PubChem CID: 22435133
• Molecular Formula: C26H30N6O7
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.22
• IUPAC Name: ethyl 2-[4-[[3-[4-[N'-(2-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCN(CC2CN(c3ccc(/C(N)=N/C(=O)c4ccccc4[N+](=O)[O-])cc3)C(=O)O2)CC1
• InChI: InChI=1S/C26H30N6O7/c1-2-38-23(33)17-30-13-11-29(12-14-30)15-20-16-31(26(35)39-20)19-9-7-18(8-10-19)24(27)28-25(34)21-5-3-4-6-22(21)32(36)37/h3-10,20H,2,11-17H2,1H3,(H2,27,28,34)
• InChIKey: NINFBVYBDMSORY-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 160.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-[4-[N'-(2-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[[3-[4-[N'-(2-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate (CID 22435133) is ethyl 2-[4-[[3-[4-[N'-(2-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[[3-[4-[N'-(2-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?

The canonical SMILES for ethyl 2-[4-[[3-[4-[N'-(2-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(CC2CN(c3ccc(/C(N)=N/C(=O)c4ccccc4[N+](=O)[O-])cc3)C(=O)O2)CC1.

What is the InChIKey of ethyl 2-[4-[[3-[4-[N'-(2-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?

The InChIKey is NINFBVYBDMSORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O7/c1-2-38-23(33)17-30-13-11-29(12-14-30)15-20-16-31(26(35)39-20)19-9-7-18(8-10-19)24(27)28-25(34)21-5-3-4-6-22(21)32(36)37/h3-10,20H,2,11-17H2,1H3,(H2,27,28,34).

What are the key properties of ethyl 2-[4-[[3-[4-[N'-(2-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate?

ethyl 2-[4-[[3-[4-[N'-(2-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate has a molecular weight of 538.56 g/mol, XLogP of 1.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[3-[4-[N'-(2-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 22435133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).