1-(4-benzylpiperidin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione

C26H24BrN3O5 — CID 5044347

About 1-(4-benzylpiperidin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione

1-(4-benzylpiperidin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione (PubChem CID 5044347) has the molecular formula C26H24BrN3O5 and a molecular weight of 538.40 g/mol. Its IUPAC name is 1-(4-benzylpiperidin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione.

Molecular Properties

• Compound Name: 1-(4-benzylpiperidin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione
• PubChem CID: 5044347
• Molecular Formula: C26H24BrN3O5
• Molecular Weight: 538.40 g/mol
• Exact Mass: 537.09
• IUPAC Name: 1-(4-benzylpiperidin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione
• SMILES: O=C(c1ccc([N+](=O)[O-])cc1)C(C(=O)N1CCC(Cc2ccccc2)CC1)n1cc(Br)ccc1=O
• InChI: InChI=1S/C26H24BrN3O5/c27-21-8-11-23(31)29(17-21)24(25(32)20-6-9-22(10-7-20)30(34)35)26(33)28-14-12-19(13-15-28)16-18-4-2-1-3-5-18/h1-11,17,19,24H,12-16H2
• InChIKey: OYKASTDDPYOBMO-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 102.52 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.40
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 1-(4-benzylpiperidin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione?

The IUPAC name of 1-(4-benzylpiperidin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione (CID 5044347) is 1-(4-benzylpiperidin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione.

What is the SMILES notation for 1-(4-benzylpiperidin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione?

The canonical SMILES for 1-(4-benzylpiperidin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione is O=C(c1ccc([N+](=O)[O-])cc1)C(C(=O)N1CCC(Cc2ccccc2)CC1)n1cc(Br)ccc1=O.

What is the InChIKey of 1-(4-benzylpiperidin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione?

The InChIKey is OYKASTDDPYOBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O5/c27-21-8-11-23(31)29(17-21)24(25(32)20-6-9-22(10-7-20)30(34)35)26(33)28-14-12-19(13-15-28)16-18-4-2-1-3-5-18/h1-11,17,19,24H,12-16H2.

What are the key properties of 1-(4-benzylpiperidin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione?

1-(4-benzylpiperidin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione has a molecular weight of 538.40 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzylpiperidin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(4-nitrophenyl)propane-1,3-dione is sourced from PubChem (CID 5044347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).