5-cyano-N-hydroxy-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzeneamine oxide

C33H33N9O6 — CID 88565297

About 5-cyano-N-hydroxy-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzeneamine oxide

5-cyano-N-hydroxy-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzeneamine oxide (PubChem CID 88565297) has the molecular formula C33H33N9O6 and a molecular weight of 651.68 g/mol. Its IUPAC name is 5-cyano-N-hydroxy-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzeneamine oxide.

Molecular Properties

• Compound Name: 5-cyano-N-hydroxy-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzeneamine oxide
• PubChem CID: 88565297
• Molecular Formula: C33H33N9O6
• Molecular Weight: 651.68 g/mol
• Exact Mass: 651.26
• IUPAC Name: 5-cyano-N-hydroxy-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzeneamine oxide
• SMILES: COc1ccccc1-c1nnn(C)c1C(=O)N1CCN(c2cc(NC(=O)c3ccc(N4CCCC4=O)cc3)c([NH+]([O-])O)cc2C#N)CC1
• InChI: InChI=1S/C33H33N9O6/c1-38-31(30(36-37-38)24-6-3-4-7-28(24)48-2)33(45)40-16-14-39(15-17-40)26-19-25(27(42(46)47)18-22(26)20-34)35-32(44)21-9-11-23(12-10-21)41-13-5-8-29(41)43/h3-4,6-7,9-12,18-19,42,46H,5,8,13-17H2,1-2H3,(H,35,44)
• InChIKey: NGQARYANBIINRY-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 184.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.68
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-hydroxy-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzeneamine oxide?

The IUPAC name of 5-cyano-N-hydroxy-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzeneamine oxide (CID 88565297) is 5-cyano-N-hydroxy-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzeneamine oxide.

What is the SMILES notation for 5-cyano-N-hydroxy-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzeneamine oxide?

The canonical SMILES for 5-cyano-N-hydroxy-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzeneamine oxide is COc1ccccc1-c1nnn(C)c1C(=O)N1CCN(c2cc(NC(=O)c3ccc(N4CCCC4=O)cc3)c([NH+]([O-])O)cc2C#N)CC1.

What is the InChIKey of 5-cyano-N-hydroxy-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzeneamine oxide?

The InChIKey is NGQARYANBIINRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N9O6/c1-38-31(30(36-37-38)24-6-3-4-7-28(24)48-2)33(45)40-16-14-39(15-17-40)26-19-25(27(42(46)47)18-22(26)20-34)35-32(44)21-9-11-23(12-10-21)41-13-5-8-29(41)43/h3-4,6-7,9-12,18-19,42,46H,5,8,13-17H2,1-2H3,(H,35,44).

What are the key properties of 5-cyano-N-hydroxy-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzeneamine oxide?

5-cyano-N-hydroxy-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzeneamine oxide has a molecular weight of 651.68 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-hydroxy-4-[4-[5-(2-methoxyphenyl)-3-methyltriazole-4-carbonyl]piperazin-1-yl]-2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]benzeneamine oxide is sourced from PubChem (CID 88565297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).