2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-(6-morpholin-4-ylquinoxalin-2-yl)pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione

C35H36N8O5 — CID 166993469

About 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-(6-morpholin-4-ylquinoxalin-2-yl)pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-(6-morpholin-4-ylquinoxalin-2-yl)pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione (PubChem CID 166993469) has the molecular formula C35H36N8O5 and a molecular weight of 648.72 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-(6-morpholin-4-ylquinoxalin-2-yl)pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-(6-morpholin-4-ylquinoxalin-2-yl)pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione
• PubChem CID: 166993469
• Molecular Formula: C35H36N8O5
• Molecular Weight: 648.72 g/mol
• Exact Mass: 648.28
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-(6-morpholin-4-ylquinoxalin-2-yl)pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCCCC4CC(n5cc(-c6cnc7cc(N8CCOCC8)ccc7n6)cn5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C35H36N8O5/c44-32-8-7-31(33(45)40-32)43-34(46)26-5-3-23(16-27(26)35(43)47)36-9-1-2-21-14-25(15-21)42-20-22(18-38-42)30-19-37-29-17-24(4-6-28(29)39-30)41-10-12-48-13-11-41/h3-6,16-21,25,31,36H,1-2,7-15H2,(H,40,44,45)
• InChIKey: XXJGHGTYDOAZAT-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 151.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.72
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[3-[3-[4-(6-morpholin-4-ylquinoxalin-2-yl)pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-(6-morpholin-4-ylquinoxalin-2-yl)pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione (CID 166993469) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-(6-morpholin-4-ylquinoxalin-2-yl)pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-(6-morpholin-4-ylquinoxalin-2-yl)pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-(6-morpholin-4-ylquinoxalin-2-yl)pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCCCC4CC(n5cc(-c6cnc7cc(N8CCOCC8)ccc7n6)cn5)C4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-(6-morpholin-4-ylquinoxalin-2-yl)pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione?

The InChIKey is XXJGHGTYDOAZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N8O5/c44-32-8-7-31(33(45)40-32)43-34(46)26-5-3-23(16-27(26)35(43)47)36-9-1-2-21-14-25(15-21)42-20-22(18-38-42)30-19-37-29-17-24(4-6-28(29)39-30)41-10-12-48-13-11-41/h3-6,16-21,25,31,36H,1-2,7-15H2,(H,40,44,45).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-(6-morpholin-4-ylquinoxalin-2-yl)pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-(6-morpholin-4-ylquinoxalin-2-yl)pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione has a molecular weight of 648.72 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-(6-morpholin-4-ylquinoxalin-2-yl)pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione is sourced from PubChem (CID 166993469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).