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

C31H27BrN4O5 — CID 4118063

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

1-(4-benzhydrylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(3-nitrophenyl)propane-1,3-dione (PubChem CID 4118063) has the molecular formula C31H27BrN4O5 and a molecular weight of 615.48 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(3-nitrophenyl)propane-1,3-dione.

Molecular Properties

• Compound Name: 1-(4-benzhydrylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(3-nitrophenyl)propane-1,3-dione
• PubChem CID: 4118063
• Molecular Formula: C31H27BrN4O5
• Molecular Weight: 615.48 g/mol
• Exact Mass: 614.12
• IUPAC Name: 1-(4-benzhydrylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(3-nitrophenyl)propane-1,3-dione
• SMILES: O=C(c1cccc([N+](=O)[O-])c1)C(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)n1cc(Br)ccc1=O
• InChI: InChI=1S/C31H27BrN4O5/c32-25-14-15-27(37)35(21-25)29(30(38)24-12-7-13-26(20-24)36(40)41)31(39)34-18-16-33(17-19-34)28(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-15,20-21,28-29H,16-19H2
• InChIKey: CKOBRNBDDWRUQB-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 105.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.48
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-benzhydrylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(3-nitrophenyl)propane-1,3-dione?

The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(3-nitrophenyl)propane-1,3-dione (CID 4118063) is 1-(4-benzhydrylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(3-nitrophenyl)propane-1,3-dione.

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

The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(3-nitrophenyl)propane-1,3-dione is O=C(c1cccc([N+](=O)[O-])c1)C(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)n1cc(Br)ccc1=O.

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

The InChIKey is CKOBRNBDDWRUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BrN4O5/c32-25-14-15-27(37)35(21-25)29(30(38)24-12-7-13-26(20-24)36(40)41)31(39)34-18-16-33(17-19-34)28(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-15,20-21,28-29H,16-19H2.

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

1-(4-benzhydrylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(3-nitrophenyl)propane-1,3-dione has a molecular weight of 615.48 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzhydrylpiperazin-1-yl)-2-(5-bromo-2-oxo-1-pyridinyl)-3-(3-nitrophenyl)propane-1,3-dione is sourced from PubChem (CID 4118063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).