4-[6-(1-adamantylmethylamino)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C30H40N4O4 — CID 156788871

About 4-[6-(1-adamantylmethylamino)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[6-(1-adamantylmethylamino)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 156788871) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is 4-[6-(1-adamantylmethylamino)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[6-(1-adamantylmethylamino)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 156788871
• Molecular Formula: C30H40N4O4
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.30
• IUPAC Name: 4-[6-(1-adamantylmethylamino)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCCCCCNCC45CC6CC(CC(C6)C4)C5)c3C2=O)C(=O)N1
• InChI: InChI=1S/C30H40N4O4/c35-25-9-8-24(27(36)33-25)34-28(37)22-6-5-7-23(26(22)29(34)38)32-11-4-2-1-3-10-31-18-30-15-19-12-20(16-30)14-21(13-19)17-30/h5-7,19-21,24,31-32H,1-4,8-18H2,(H,33,35,36)
• InChIKey: YCACLHKIPTZPDU-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 4-[6-(1-adamantylmethylamino)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[6-(1-adamantylmethylamino)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 156788871) is 4-[6-(1-adamantylmethylamino)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[6-(1-adamantylmethylamino)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[6-(1-adamantylmethylamino)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCCCCCNCC45CC6CC(CC(C6)C4)C5)c3C2=O)C(=O)N1.

What is the InChIKey of 4-[6-(1-adamantylmethylamino)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is YCACLHKIPTZPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O4/c35-25-9-8-24(27(36)33-25)34-28(37)22-6-5-7-23(26(22)29(34)38)32-11-4-2-1-3-10-31-18-30-15-19-12-20(16-30)14-21(13-19)17-30/h5-7,19-21,24,31-32H,1-4,8-18H2,(H,33,35,36).

What are the key properties of 4-[6-(1-adamantylmethylamino)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[6-(1-adamantylmethylamino)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 520.67 g/mol, XLogP of 3.87, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(1-adamantylmethylamino)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 156788871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).