2-(3-methoxyphenyl)-N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C28H30N6O6 — CID 142671705

About 2-(3-methoxyphenyl)-N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

2-(3-methoxyphenyl)-N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 142671705) has the molecular formula C28H30N6O6 and a molecular weight of 546.58 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-methoxyphenyl)-N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 142671705
• Molecular Formula: C28H30N6O6
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.22
• IUPAC Name: 2-(3-methoxyphenyl)-N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: COc1cccc(CC(=O)NC[C@H]2CN(c3ccc(N4CCN(c5ncccc5[N+](=O)[O-])CC4)cc3)C(=O)O2)c1
• InChI: InChI=1S/C28H30N6O6/c1-39-23-5-2-4-20(16-23)17-26(35)30-18-24-19-33(28(36)40-24)22-9-7-21(8-10-22)31-12-14-32(15-13-31)27-25(34(37)38)6-3-11-29-27/h2-11,16,24H,12-15,17-19H2,1H3,(H,30,35)/t24-/m0/s1
• InChIKey: LFYVHYHLJIMAMO-DEOSSOPVSA-N
• XLogP: 3.01
• TPSA: 130.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 2-(3-methoxyphenyl)-N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of 2-(3-methoxyphenyl)-N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 142671705) is 2-(3-methoxyphenyl)-N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for 2-(3-methoxyphenyl)-N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for 2-(3-methoxyphenyl)-N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is COc1cccc(CC(=O)NC[C@H]2CN(c3ccc(N4CCN(c5ncccc5[N+](=O)[O-])CC4)cc3)C(=O)O2)c1.

What is the InChIKey of 2-(3-methoxyphenyl)-N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is LFYVHYHLJIMAMO-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30N6O6/c1-39-23-5-2-4-20(16-23)17-26(35)30-18-24-19-33(28(36)40-24)22-9-7-21(8-10-22)31-12-14-32(15-13-31)27-25(34(37)38)6-3-11-29-27/h2-11,16,24H,12-15,17-19H2,1H3,(H,30,35)/t24-/m0/s1.

What are the key properties of 2-(3-methoxyphenyl)-N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

2-(3-methoxyphenyl)-N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 546.58 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methoxyphenyl)-N-[[(5S)-3-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 142671705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).