2-(2,6-dioxopiperidin-3-yl)-5-[[6-oxo-6-[4-(4-quinolin-2-ylpyrazol-1-yl)piperidin-1-yl]hexyl]amino]isoindole-1,3-dione

C36H37N7O5 — CID 166994659

About 2-(2,6-dioxopiperidin-3-yl)-5-[[6-oxo-6-[4-(4-quinolin-2-ylpyrazol-1-yl)piperidin-1-yl]hexyl]amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[[6-oxo-6-[4-(4-quinolin-2-ylpyrazol-1-yl)piperidin-1-yl]hexyl]amino]isoindole-1,3-dione (PubChem CID 166994659) has the molecular formula C36H37N7O5 and a molecular weight of 647.74 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[[6-oxo-6-[4-(4-quinolin-2-ylpyrazol-1-yl)piperidin-1-yl]hexyl]amino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[[6-oxo-6-[4-(4-quinolin-2-ylpyrazol-1-yl)piperidin-1-yl]hexyl]amino]isoindole-1,3-dione
• PubChem CID: 166994659
• Molecular Formula: C36H37N7O5
• Molecular Weight: 647.74 g/mol
• Exact Mass: 647.29
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[[6-oxo-6-[4-(4-quinolin-2-ylpyrazol-1-yl)piperidin-1-yl]hexyl]amino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCCCCCC(=O)N4CCC(n5cc(-c6ccc7ccccc7n6)cn5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C36H37N7O5/c44-32-14-13-31(34(46)40-32)43-35(47)27-11-10-25(20-28(27)36(43)48)37-17-5-1-2-8-33(45)41-18-15-26(16-19-41)42-22-24(21-38-42)30-12-9-23-6-3-4-7-29(23)39-30/h3-4,6-7,9-12,20-22,26,31,37H,1-2,5,8,13-19H2,(H,40,44,46)
• InChIKey: SYTKFZUASBFTON-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 146.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.74
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 2-(2,6-dioxopiperidin-3-yl)-5-[[6-oxo-6-[4-(4-quinolin-2-ylpyrazol-1-yl)piperidin-1-yl]hexyl]amino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[6-oxo-6-[4-(4-quinolin-2-ylpyrazol-1-yl)piperidin-1-yl]hexyl]amino]isoindole-1,3-dione (CID 166994659) is 2-(2,6-dioxopiperidin-3-yl)-5-[[6-oxo-6-[4-(4-quinolin-2-ylpyrazol-1-yl)piperidin-1-yl]hexyl]amino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[[6-oxo-6-[4-(4-quinolin-2-ylpyrazol-1-yl)piperidin-1-yl]hexyl]amino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[[6-oxo-6-[4-(4-quinolin-2-ylpyrazol-1-yl)piperidin-1-yl]hexyl]amino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCCCCCC(=O)N4CCC(n5cc(-c6ccc7ccccc7n6)cn5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[[6-oxo-6-[4-(4-quinolin-2-ylpyrazol-1-yl)piperidin-1-yl]hexyl]amino]isoindole-1,3-dione?

The InChIKey is SYTKFZUASBFTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N7O5/c44-32-14-13-31(34(46)40-32)43-35(47)27-11-10-25(20-28(27)36(43)48)37-17-5-1-2-8-33(45)41-18-15-26(16-19-41)42-22-24(21-38-42)30-12-9-23-6-3-4-7-29(23)39-30/h3-4,6-7,9-12,20-22,26,31,37H,1-2,5,8,13-19H2,(H,40,44,46).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[[6-oxo-6-[4-(4-quinolin-2-ylpyrazol-1-yl)piperidin-1-yl]hexyl]amino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[[6-oxo-6-[4-(4-quinolin-2-ylpyrazol-1-yl)piperidin-1-yl]hexyl]amino]isoindole-1,3-dione has a molecular weight of 647.74 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[[6-oxo-6-[4-(4-quinolin-2-ylpyrazol-1-yl)piperidin-1-yl]hexyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 166994659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).