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

C34H34N8O4 — CID 170548062

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

5-[3-[3-[4-[5-(azetidin-3-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170548062) has the molecular formula C34H34N8O4 and a molecular weight of 618.70 g/mol. Its IUPAC name is 5-[3-[3-[4-[5-(azetidin-3-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[3-[4-[5-(azetidin-3-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 170548062
• Molecular Formula: C34H34N8O4
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.27
• IUPAC Name: 5-[3-[3-[4-[5-(azetidin-3-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCCCC4CC(n5cc(-c6cnc7c(C8CNC8)cccc7n6)cn5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C34H34N8O4/c43-30-9-8-29(32(44)40-30)42-33(45)25-7-6-22(13-26(25)34(42)46)36-10-2-3-19-11-23(12-19)41-18-21(16-38-41)28-17-37-31-24(20-14-35-15-20)4-1-5-27(31)39-28/h1,4-7,13,16-20,23,29,35-36H,2-3,8-12,14-15H2,(H,40,43,44)
• InChIKey: AMKNNKHHVHRGQS-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 151.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.70
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
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 5-[3-[3-[4-[5-(azetidin-3-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[3-[4-[5-(azetidin-3-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 170548062) is 5-[3-[3-[4-[5-(azetidin-3-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 5-[3-[3-[4-[5-(azetidin-3-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCCCC4CC(n5cc(-c6cnc7c(C8CNC8)cccc7n6)cn5)C4)cc3C2=O)C(=O)N1.

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

The InChIKey is AMKNNKHHVHRGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O4/c43-30-9-8-29(32(44)40-30)42-33(45)25-7-6-22(13-26(25)34(42)46)36-10-2-3-19-11-23(12-19)41-18-21(16-38-41)28-17-37-31-24(20-14-35-15-20)4-1-5-27(31)39-28/h1,4-7,13,16-20,23,29,35-36H,2-3,8-12,14-15H2,(H,40,43,44).

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

5-[3-[3-[4-[5-(azetidin-3-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 618.70 g/mol, XLogP of 3.42, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[4-[5-(azetidin-3-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170548062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).