4-[[1-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C26H28N6O5 — CID 155469688

About 4-[[1-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[1-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 155469688) has the molecular formula C26H28N6O5 and a molecular weight of 504.55 g/mol. Its IUPAC name is 4-[[1-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[1-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 155469688
• Molecular Formula: C26H28N6O5
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.21
• IUPAC Name: 4-[[1-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC(=O)N1C2CCC1CC(n1cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cn1)C2
• InChI: InChI=1S/C26H28N6O5/c1-14(33)31-16-5-6-17(31)10-18(9-16)30-13-15(12-28-30)11-27-20-4-2-3-19-23(20)26(37)32(25(19)36)21-7-8-22(34)29-24(21)35/h2-4,12-13,16-18,21,27H,5-11H2,1H3,(H,29,34,35)
• InChIKey: HAZQIPJIWVSYDU-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 133.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[1-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 155469688) is 4-[[1-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[1-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[1-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC(=O)N1C2CCC1CC(n1cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cn1)C2.

What is the InChIKey of 4-[[1-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is HAZQIPJIWVSYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O5/c1-14(33)31-16-5-6-17(31)10-18(9-16)30-13-15(12-28-30)11-27-20-4-2-3-19-23(20)26(37)32(25(19)36)21-7-8-22(34)29-24(21)35/h2-4,12-13,16-18,21,27H,5-11H2,1H3,(H,29,34,35).

What are the key properties of 4-[[1-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[[1-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 504.55 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(8-acetyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 155469688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).