(3R)-N-(4-hydroxyanilino)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidin-3-amine oxide

C21H28N6O3 — CID 163589087

About (3R)-N-(4-hydroxyanilino)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidin-3-amine oxide

(3R)-N-(4-hydroxyanilino)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidin-3-amine oxide (PubChem CID 163589087) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is (3R)-N-(4-hydroxyanilino)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidin-3-amine oxide.

Molecular Properties

• Compound Name: (3R)-N-(4-hydroxyanilino)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidin-3-amine oxide
• PubChem CID: 163589087
• Molecular Formula: C21H28N6O3
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.22
• IUPAC Name: (3R)-N-(4-hydroxyanilino)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidin-3-amine oxide
• SMILES: O=C(CN1CC[C@@H]([NH+]([O-])Nc2ccc(O)cc2)C1)N1CCN(c2ccccn2)CC1
• InChI: InChI=1S/C21H28N6O3/c28-19-6-4-17(5-7-19)23-27(30)18-8-10-24(15-18)16-21(29)26-13-11-25(12-14-26)20-3-1-2-9-22-20/h1-7,9,18,23,27-28H,8,10-16H2/t18-/m1/s1
• InChIKey: GNZFYAZEIRSROF-GOSISDBHSA-N
• XLogP: -0.08
• TPSA: 99.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-hydroxyanilino)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidin-3-amine oxide?

The IUPAC name of (3R)-N-(4-hydroxyanilino)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidin-3-amine oxide (CID 163589087) is (3R)-N-(4-hydroxyanilino)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidin-3-amine oxide.

What is the SMILES notation for (3R)-N-(4-hydroxyanilino)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidin-3-amine oxide?

The canonical SMILES for (3R)-N-(4-hydroxyanilino)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidin-3-amine oxide is O=C(CN1CC[C@@H]([NH+]([O-])Nc2ccc(O)cc2)C1)N1CCN(c2ccccn2)CC1.

What is the InChIKey of (3R)-N-(4-hydroxyanilino)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidin-3-amine oxide?

The InChIKey is GNZFYAZEIRSROF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N6O3/c28-19-6-4-17(5-7-19)23-27(30)18-8-10-24(15-18)16-21(29)26-13-11-25(12-14-26)20-3-1-2-9-22-20/h1-7,9,18,23,27-28H,8,10-16H2/t18-/m1/s1.

What are the key properties of (3R)-N-(4-hydroxyanilino)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidin-3-amine oxide?

(3R)-N-(4-hydroxyanilino)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidin-3-amine oxide has a molecular weight of 412.49 g/mol, XLogP of -0.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(4-hydroxyanilino)-1-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolidin-3-amine oxide is sourced from PubChem (CID 163589087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).