N-[[(5S)-3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-nitrobenzamide

C27H29N7O7 — CID 142671634

About N-[[(5S)-3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-nitrobenzamide

N-[[(5S)-3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-nitrobenzamide (PubChem CID 142671634) has the molecular formula C27H29N7O7 and a molecular weight of 563.57 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-nitrobenzamide
• PubChem CID: 142671634
• Molecular Formula: C27H29N7O7
• Molecular Weight: 563.57 g/mol
• Exact Mass: 563.21
• IUPAC Name: N-[[(5S)-3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-nitrobenzamide
• SMILES: COc1cc(N2CCN(c3ccc(N4C[C@H](CNC(=O)c5cccc([N+](=O)[O-])c5)OC4=O)cc3)CC2)nc(OC)n1
• InChI: InChI=1S/C27H29N7O7/c1-39-24-15-23(29-26(30-24)40-2)32-12-10-31(11-13-32)19-6-8-20(9-7-19)33-17-22(41-27(33)36)16-28-25(35)18-4-3-5-21(14-18)34(37)38/h3-9,14-15,22H,10-13,16-17H2,1-2H3,(H,28,35)/t22-/m0/s1
• InChIKey: FUYJFKRXDSQLNK-QFIPXVFZSA-N
• XLogP: 2.48
• TPSA: 152.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.57
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 N-[[(5S)-3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-nitrobenzamide?

The IUPAC name of N-[[(5S)-3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-nitrobenzamide (CID 142671634) is N-[[(5S)-3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-nitrobenzamide.

What is the SMILES notation for N-[[(5S)-3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-nitrobenzamide?

The canonical SMILES for N-[[(5S)-3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-nitrobenzamide is COc1cc(N2CCN(c3ccc(N4C[C@H](CNC(=O)c5cccc([N+](=O)[O-])c5)OC4=O)cc3)CC2)nc(OC)n1.

What is the InChIKey of N-[[(5S)-3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-nitrobenzamide?

The InChIKey is FUYJFKRXDSQLNK-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H29N7O7/c1-39-24-15-23(29-26(30-24)40-2)32-12-10-31(11-13-32)19-6-8-20(9-7-19)33-17-22(41-27(33)36)16-28-25(35)18-4-3-5-21(14-18)34(37)38/h3-9,14-15,22H,10-13,16-17H2,1-2H3,(H,28,35)/t22-/m0/s1.

What are the key properties of N-[[(5S)-3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-nitrobenzamide?

N-[[(5S)-3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-nitrobenzamide has a molecular weight of 563.57 g/mol, XLogP of 2.48, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[4-[4-(2,6-dimethoxypyrimidin-4-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 142671634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).