N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine

C28H53BrN4O3 — CID 159886689

About N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine

N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine (PubChem CID 159886689) has the molecular formula C28H53BrN4O3 and a molecular weight of 573.66 g/mol. Its IUPAC name is N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine.

Molecular Properties

• Compound Name: N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine
• PubChem CID: 159886689
• Molecular Formula: C28H53BrN4O3
• Molecular Weight: 573.66 g/mol
• Exact Mass: 572.33
• IUPAC Name: N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine
• SMILES: C/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC(Br)CC1.CC(C)N1CCCCC1.CCC
• InChI: InChI=1S/C17H28BrN3O3.C8H17N.C3H8/c1-12(2)15(20(4)16(23)10-19-11-22)9-13(3)17(24)21-7-5-14(18)6-8-21;1-8(2)9-6-4-3-5-7-9;1-3-2/h9,11-12,14-15H,5-8,10H2,1-4H3,(H,19,22);8H,3-7H2,1-2H3;3H2,1-2H3/b13-9+;;/t15-;;/m1../s1
• InChIKey: NUFMJIIMZOYHKV-QWCBPPLGSA-N
• XLogP: 4.84
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.66
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine?

The IUPAC name of N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine (CID 159886689) is N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine.

What is the SMILES notation for N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine?

The canonical SMILES for N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine is C/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC(Br)CC1.CC(C)N1CCCCC1.CCC.

What is the InChIKey of N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine?

The InChIKey is NUFMJIIMZOYHKV-QWCBPPLGSA-N. The full InChI is InChI=1S/C17H28BrN3O3.C8H17N.C3H8/c1-12(2)15(20(4)16(23)10-19-11-22)9-13(3)17(24)21-7-5-14(18)6-8-21;1-8(2)9-6-4-3-5-7-9;1-3-2/h9,11-12,14-15H,5-8,10H2,1-4H3,(H,19,22);8H,3-7H2,1-2H3;3H2,1-2H3/b13-9+;;/t15-;;/m1../s1.

What are the key properties of N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine?

N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine has a molecular weight of 573.66 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine is sourced from PubChem (CID 159886689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).