3-[6-[1-(8-bromooctanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H34BrN3O4 — CID 164864624

About 3-[6-[1-(8-bromooctanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-(8-bromooctanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164864624) has the molecular formula C26H34BrN3O4 and a molecular weight of 532.48 g/mol. Its IUPAC name is 3-[6-[1-(8-bromooctanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-(8-bromooctanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 164864624
• Molecular Formula: C26H34BrN3O4
• Molecular Weight: 532.48 g/mol
• Exact Mass: 531.17
• IUPAC Name: 3-[6-[1-(8-bromooctanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C4CCN(C(=O)CCCCCCCBr)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C26H34BrN3O4/c27-13-5-3-1-2-4-6-24(32)29-14-11-18(12-15-29)19-7-8-21-20(16-19)17-30(26(21)34)22-9-10-23(31)28-25(22)33/h7-8,16,18,22H,1-6,9-15,17H2,(H,28,31,33)
• InChIKey: RAVQYZBTVFXZKK-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.48
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-(8-bromooctanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-(8-bromooctanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164864624) is 3-[6-[1-(8-bromooctanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-(8-bromooctanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-(8-bromooctanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCN(C(=O)CCCCCCCBr)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[1-(8-bromooctanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RAVQYZBTVFXZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN3O4/c27-13-5-3-1-2-4-6-24(32)29-14-11-18(12-15-29)19-7-8-21-20(16-19)17-30(26(21)34)22-9-10-23(31)28-25(22)33/h7-8,16,18,22H,1-6,9-15,17H2,(H,28,31,33).

What are the key properties of 3-[6-[1-(8-bromooctanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[1-(8-bromooctanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 532.48 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-(8-bromooctanoyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164864624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).