2-(2,6-dioxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione

C44H44N6O8 — CID 134481500

About 2-(2,6-dioxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione (PubChem CID 134481500) has the molecular formula C44H44N6O8 and a molecular weight of 784.87 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione
• PubChem CID: 134481500
• Molecular Formula: C44H44N6O8
• Molecular Weight: 784.87 g/mol
• Exact Mass: 784.32
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(OCCCCCC(=O)N4CCC(OC5CC(Oc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)C5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C44H44N6O8/c51-39-11-10-38(42(53)48-39)50-43(54)33-9-7-29(23-34(33)44(50)55)56-19-3-1-2-4-41(52)49-17-14-28(15-18-49)57-30-21-31(22-30)58-40-12-6-27(24-46-40)26-5-8-32-35-25-45-16-13-36(35)47-37(32)20-26/h5-9,12-13,16,20,23-25,28,30-31,38,47H,1-4,10-11,14-15,17-19,21-22H2,(H,48,51,53)
• InChIKey: AJHUSKXLPZWOBV-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 173.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.87
LogP ≤ 5	5.74
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-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione (CID 134481500) is 2-(2,6-dioxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(OCCCCCC(=O)N4CCC(OC5CC(Oc6ccc(-c7ccc8c(c7)[nH]c7ccncc78)cn6)C5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione?

The InChIKey is AJHUSKXLPZWOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N6O8/c51-39-11-10-38(42(53)48-39)50-43(54)33-9-7-29(23-34(33)44(50)55)56-19-3-1-2-4-41(52)49-17-14-28(15-18-49)57-30-21-31(22-30)58-40-12-6-27(24-46-40)26-5-8-32-35-25-45-16-13-36(35)47-37(32)20-26/h5-9,12-13,16,20,23-25,28,30-31,38,47H,1-4,10-11,14-15,17-19,21-22H2,(H,48,51,53).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione has a molecular weight of 784.87 g/mol, XLogP of 5.74, 13 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-[6-oxo-6-[4-[3-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hexoxy]isoindole-1,3-dione is sourced from PubChem (CID 134481500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).