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

C31H39N3O3 — CID 156788849

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

3-[6-[8-(1-adamantylamino)oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156788849) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is 3-[6-[8-(1-adamantylamino)oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[8-(1-adamantylamino)oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156788849
• Molecular Formula: C31H39N3O3
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.30
• IUPAC Name: 3-[6-[8-(1-adamantylamino)oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C#CCCCCCCNC45CC6CC(CC(C6)C4)C5)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C31H39N3O3/c35-28-11-10-27(29(36)33-28)34-20-25-16-21(8-9-26(25)30(34)37)7-5-3-1-2-4-6-12-32-31-17-22-13-23(18-31)15-24(14-22)19-31/h8-9,16,22-24,27,32H,1-4,6,10-15,17-20H2,(H,33,35,36)
• InChIKey: IXGUEWRYUFRDIJ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	4.31
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[6-[8-(1-adamantylamino)oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156788849) is 3-[6-[8-(1-adamantylamino)oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[8-(1-adamantylamino)oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C#CCCCCCCNC45CC6CC(CC(C6)C4)C5)ccc3C2=O)C(=O)N1.

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

The InChIKey is IXGUEWRYUFRDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3/c35-28-11-10-27(29(36)33-28)34-20-25-16-21(8-9-26(25)30(34)37)7-5-3-1-2-4-6-12-32-31-17-22-13-23(18-31)15-24(14-22)19-31/h8-9,16,22-24,27,32H,1-4,6,10-15,17-20H2,(H,33,35,36).

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

3-[6-[8-(1-adamantylamino)oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 501.67 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[8-(1-adamantylamino)oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156788849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).