2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[4-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione

C40H47N11O5 — CID 168911796

About 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[4-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[4-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione (PubChem CID 168911796) has the molecular formula C40H47N11O5 and a molecular weight of 761.89 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[4-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[4-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione
• PubChem CID: 168911796
• Molecular Formula: C40H47N11O5
• Molecular Weight: 761.89 g/mol
• Exact Mass: 761.38
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[4-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione
• SMILES: Cn1cc(-c2ccc3cnc(Nc4cnn(C5CCN(CCCCCCCCCOc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)c4)nn23)cn1
• InChI: InChI=1S/C40H47N11O5/c1-47-25-27(22-42-47)32-13-12-30-24-41-40(46-51(30)32)44-28-23-43-49(26-28)29-16-19-48(20-17-29)18-7-5-3-2-4-6-8-21-56-34-11-9-10-31-36(34)39(55)50(38(31)54)33-14-15-35(52)45-37(33)53/h9-13,22-26,29,33H,2-8,14-21H2,1H3,(H,44,46)(H,45,52,53)
• InChIKey: KCBPHXYYCCBCLC-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 173.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.89
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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)-4-[9-[4-[4-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[4-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione (CID 168911796) is 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[4-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[4-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[4-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione is Cn1cc(-c2ccc3cnc(Nc4cnn(C5CCN(CCCCCCCCCOc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)c4)nn23)cn1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[4-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione?

The InChIKey is KCBPHXYYCCBCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N11O5/c1-47-25-27(22-42-47)32-13-12-30-24-41-40(46-51(30)32)44-28-23-43-49(26-28)29-16-19-48(20-17-29)18-7-5-3-2-4-6-8-21-56-34-11-9-10-31-36(34)39(55)50(38(31)54)33-14-15-35(52)45-37(33)53/h9-13,22-26,29,33H,2-8,14-21H2,1H3,(H,44,46)(H,45,52,53).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[4-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[4-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione has a molecular weight of 761.89 g/mol, XLogP of 4.92, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[9-[4-[4-[[7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione is sourced from PubChem (CID 168911796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).