5-[6-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C33H33N7O4 — CID 166994041

About 5-[6-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[6-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166994041) has the molecular formula C33H33N7O4 and a molecular weight of 591.67 g/mol. Its IUPAC name is 5-[6-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[6-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166994041
• Molecular Formula: C33H33N7O4
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.26
• IUPAC Name: 5-[6-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCCCCCCn4cc(-c5cnc6ccccc6n5)c(C5CC5)n4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C33H33N7O4/c41-29-14-13-28(31(42)37-29)40-32(43)22-12-11-21(17-23(22)33(40)44)34-15-5-1-2-6-16-39-19-24(30(38-39)20-9-10-20)27-18-35-25-7-3-4-8-26(25)36-27/h3-4,7-8,11-12,17-20,28,34H,1-2,5-6,9-10,13-16H2,(H,37,41,42)
• InChIKey: BDOIJQPNDMMRJW-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 139.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	4.44
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 5-[6-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[6-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166994041) is 5-[6-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[6-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[6-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCCCCCCn4cc(-c5cnc6ccccc6n5)c(C5CC5)n4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[6-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is BDOIJQPNDMMRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O4/c41-29-14-13-28(31(42)37-29)40-32(43)22-12-11-21(17-23(22)33(40)44)34-15-5-1-2-6-16-39-19-24(30(38-39)20-9-10-20)27-18-35-25-7-3-4-8-26(25)36-27/h3-4,7-8,11-12,17-20,28,34H,1-2,5-6,9-10,13-16H2,(H,37,41,42).

What are the key properties of 5-[6-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[6-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 591.67 g/mol, XLogP of 4.44, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(3-cyclopropyl-4-quinoxalin-2-ylpyrazol-1-yl)hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166994041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).