(2S,3S,5S)-N-hydroxy-N-methyl-5-(2-methylquinolin-4-yl)oxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide

C28H33N5O4 — CID 91312146

About (2S,3S,5S)-N-hydroxy-N-methyl-5-(2-methylquinolin-4-yl)oxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide

(2S,3S,5S)-N-hydroxy-N-methyl-5-(2-methylquinolin-4-yl)oxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide (PubChem CID 91312146) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is (2S,3S,5S)-N-hydroxy-N-methyl-5-(2-methylquinolin-4-yl)oxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (2S,3S,5S)-N-hydroxy-N-methyl-5-(2-methylquinolin-4-yl)oxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide
• PubChem CID: 91312146
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: (2S,3S,5S)-N-hydroxy-N-methyl-5-(2-methylquinolin-4-yl)oxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide
• SMILES: Cc1cc(O[C@@H]2CN[C@H](C(=O)N3CCN(c4ccccc4)CC3)[C@@H](C(=O)N(C)O)C2)c2ccccc2n1
• InChI: InChI=1S/C28H33N5O4/c1-19-16-25(22-10-6-7-11-24(22)30-19)37-21-17-23(27(34)31(2)36)26(29-18-21)28(35)33-14-12-32(13-15-33)20-8-4-3-5-9-20/h3-11,16,21,23,26,29,36H,12-15,17-18H2,1-2H3/t21-,23-,26-/m0/s1
• InChIKey: KUFBDQYGMIPARG-KJOQGJGQSA-N
• XLogP: 2.47
• TPSA: 98.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-N-hydroxy-N-methyl-5-(2-methylquinolin-4-yl)oxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide?

The IUPAC name of (2S,3S,5S)-N-hydroxy-N-methyl-5-(2-methylquinolin-4-yl)oxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide (CID 91312146) is (2S,3S,5S)-N-hydroxy-N-methyl-5-(2-methylquinolin-4-yl)oxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide.

What is the SMILES notation for (2S,3S,5S)-N-hydroxy-N-methyl-5-(2-methylquinolin-4-yl)oxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide?

The canonical SMILES for (2S,3S,5S)-N-hydroxy-N-methyl-5-(2-methylquinolin-4-yl)oxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide is Cc1cc(O[C@@H]2CN[C@H](C(=O)N3CCN(c4ccccc4)CC3)[C@@H](C(=O)N(C)O)C2)c2ccccc2n1.

What is the InChIKey of (2S,3S,5S)-N-hydroxy-N-methyl-5-(2-methylquinolin-4-yl)oxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide?

The InChIKey is KUFBDQYGMIPARG-KJOQGJGQSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-19-16-25(22-10-6-7-11-24(22)30-19)37-21-17-23(27(34)31(2)36)26(29-18-21)28(35)33-14-12-32(13-15-33)20-8-4-3-5-9-20/h3-11,16,21,23,26,29,36H,12-15,17-18H2,1-2H3/t21-,23-,26-/m0/s1.

What are the key properties of (2S,3S,5S)-N-hydroxy-N-methyl-5-(2-methylquinolin-4-yl)oxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide?

(2S,3S,5S)-N-hydroxy-N-methyl-5-(2-methylquinolin-4-yl)oxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide has a molecular weight of 503.60 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,5S)-N-hydroxy-N-methyl-5-(2-methylquinolin-4-yl)oxy-2-(4-phenylpiperazine-1-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 91312146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).