3-[7-[8-(1-adamantylamino)octyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C31H43N3O3 — CID 156788826

About 3-[7-[8-(1-adamantylamino)octyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[8-(1-adamantylamino)octyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156788826) has the molecular formula C31H43N3O3 and a molecular weight of 505.70 g/mol. Its IUPAC name is 3-[7-[8-(1-adamantylamino)octyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[8-(1-adamantylamino)octyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156788826
• Molecular Formula: C31H43N3O3
• Molecular Weight: 505.70 g/mol
• Exact Mass: 505.33
• IUPAC Name: 3-[7-[8-(1-adamantylamino)octyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(CCCCCCCCNC45CC6CC(CC(C6)C4)C5)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C31H43N3O3/c35-28-12-11-27(29(36)33-28)34-20-26-24(9-7-10-25(26)30(34)37)8-5-3-1-2-4-6-13-32-31-17-21-14-22(18-31)16-23(15-21)19-31/h7,9-10,21-23,27,32H,1-6,8,11-20H2,(H,33,35,36)
• InChIKey: YKJZDEVEONWTDT-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.70
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[8-(1-adamantylamino)octyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[8-(1-adamantylamino)octyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156788826) is 3-[7-[8-(1-adamantylamino)octyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[8-(1-adamantylamino)octyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[8-(1-adamantylamino)octyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CCCCCCCCNC45CC6CC(CC(C6)C4)C5)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[8-(1-adamantylamino)octyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is YKJZDEVEONWTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O3/c35-28-12-11-27(29(36)33-28)34-20-26-24(9-7-10-25(26)30(34)37)8-5-3-1-2-4-6-13-32-31-17-21-14-22(18-31)16-23(15-21)19-31/h7,9-10,21-23,27,32H,1-6,8,11-20H2,(H,33,35,36).

What are the key properties of 3-[7-[8-(1-adamantylamino)octyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[8-(1-adamantylamino)octyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 505.70 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[8-(1-adamantylamino)octyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156788826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).