2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

C41H46N10O6 — CID 156866855

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 156866855) has the molecular formula C41H46N10O6 and a molecular weight of 774.88 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 156866855
• Molecular Formula: C41H46N10O6
• Molecular Weight: 774.88 g/mol
• Exact Mass: 774.36
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCC(CN6CCN(c7cc(-c8n[nH]c9ccc([N+](=O)[O-])cc89)ccn7)CC6)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C41H46N10O6/c52-37-6-5-35(39(53)43-37)50-40(54)31-3-1-29(22-32(31)41(50)55)48-15-10-27(11-16-48)24-46-13-8-26(9-14-46)25-47-17-19-49(20-18-47)36-21-28(7-12-42-36)38-33-23-30(51(56)57)2-4-34(33)44-45-38/h1-4,7,12,21-23,26-27,35H,5-6,8-11,13-20,24-25H2,(H,44,45)(H,43,52,53)
• InChIKey: MEXFFNJVBAKKPC-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 181.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.88
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[4-[[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (CID 156866855) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCC(CN5CCC(CN6CCN(c7cc(-c8n[nH]c9ccc([N+](=O)[O-])cc89)ccn7)CC6)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The InChIKey is MEXFFNJVBAKKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N10O6/c52-37-6-5-35(39(53)43-37)50-40(54)31-3-1-29(22-32(31)41(50)55)48-15-10-27(11-16-48)24-46-13-8-26(9-14-46)25-47-17-19-49(20-18-47)36-21-28(7-12-42-36)38-33-23-30(51(56)57)2-4-34(33)44-45-38/h1-4,7,12,21-23,26-27,35H,5-6,8-11,13-20,24-25H2,(H,44,45)(H,43,52,53).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 774.88 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[4-[4-(5-nitro-1H-indazol-3-yl)-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 156866855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).