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

C36H39N9O4 — CID 170548334

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

2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[5-(4-methylpiperazin-1-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione (PubChem CID 170548334) has the molecular formula C36H39N9O4 and a molecular weight of 661.77 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[5-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione
• PubChem CID: 170548334
• Molecular Formula: C36H39N9O4
• Molecular Weight: 661.77 g/mol
• Exact Mass: 661.31
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[5-(4-methylpiperazin-1-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione
• SMILES: CN1CCN(c2cccc3nc(-c4cnn(C5CC(CCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)c4)cnc23)CC1
• InChI: InChI=1S/C36H39N9O4/c1-42-12-14-43(15-13-42)30-6-2-5-28-33(30)38-20-29(40-28)23-19-39-44(21-23)25-16-22(17-25)4-3-11-37-24-7-8-26-27(18-24)36(49)45(35(26)48)31-9-10-32(46)41-34(31)47/h2,5-8,18-22,25,31,37H,3-4,9-17H2,1H3,(H,41,46,47)
• InChIKey: HQURFLOSJGTCRZ-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.77
LogP ≤ 5	3.49
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-[5-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione (CID 170548334) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[5-(4-methylpiperazin-1-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-(4-methylpiperazin-1-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-(4-methylpiperazin-1-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione is CN1CCN(c2cccc3nc(-c4cnn(C5CC(CCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)c4)cnc23)CC1.

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

The InChIKey is HQURFLOSJGTCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N9O4/c1-42-12-14-43(15-13-42)30-6-2-5-28-33(30)38-20-29(40-28)23-19-39-44(21-23)25-16-22(17-25)4-3-11-37-24-7-8-26-27(18-24)36(49)45(35(26)48)31-9-10-32(46)41-34(31)47/h2,5-8,18-22,25,31,37H,3-4,9-17H2,1H3,(H,41,46,47).

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

2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-[4-[5-(4-methylpiperazin-1-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione has a molecular weight of 661.77 g/mol, XLogP of 3.49, 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-[5-(4-methylpiperazin-1-yl)quinoxalin-2-yl]pyrazol-1-yl]cyclobutyl]propylamino]isoindole-1,3-dione is sourced from PubChem (CID 170548334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).