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

C36H37N7O5 — CID 170548227

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

2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[5-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione (PubChem CID 170548227) 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-[3-[3-[4-[5-(oxan-4-yl)quinoxalin-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-[5-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione
• PubChem CID: 170548227
• Molecular Formula: C36H37N7O5
• Molecular Weight: 647.74 g/mol
• Exact Mass: 647.29
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[5-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCCCC4CC(n5cc(-c6cnc7c(C8CCOCC8)cccc7n6)cn5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C36H37N7O5/c44-32-9-8-31(34(45)41-32)43-35(46)27-7-6-24(17-28(27)36(43)47)37-12-2-3-21-15-25(16-21)42-20-23(18-39-42)30-19-38-33-26(4-1-5-29(33)40-30)22-10-13-48-14-11-22/h1,4-7,17-22,25,31,37H,2-3,8-16H2,(H,41,44,45)
• InChIKey: NVCWSQNCTLBASR-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 148.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.74
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[5-(oxan-4-yl)quinoxalin-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-[5-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione (CID 170548227) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[5-(oxan-4-yl)quinoxalin-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-[5-(oxan-4-yl)quinoxalin-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-[5-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCCCC4CC(n5cc(-c6cnc7c(C8CCOCC8)cccc7n6)cn5)C4)cc3C2=O)C(=O)N1.

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

The InChIKey is NVCWSQNCTLBASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N7O5/c44-32-9-8-31(34(45)41-32)43-35(46)27-7-6-24(17-28(27)36(43)47)37-12-2-3-21-15-25(16-21)42-20-23(18-39-42)30-19-38-33-26(4-1-5-29(33)40-30)22-10-13-48-14-11-22/h1,4-7,17-22,25,31,37H,2-3,8-16H2,(H,41,44,45).

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

2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[5-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione has a molecular weight of 647.74 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[5-(oxan-4-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione is sourced from PubChem (CID 170548227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).