2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione

C45H47F3N6O7 — CID 134481546

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 134481546) has the molecular formula C45H47F3N6O7 and a molecular weight of 840.90 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 134481546
• Molecular Formula: C45H47F3N6O7
• Molecular Weight: 840.90 g/mol
• Exact Mass: 840.35
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: Cn1c2ccncc2c2ccc(-c3ccc(OCCCCCOCCOC(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C(F)(F)F)nc3)cc21
• InChI: InChI=1S/C45H47F3N6O7/c1-52-36-13-16-49-27-35(36)32-8-5-29(24-38(32)52)30-6-12-41(50-26-30)61-20-4-2-3-19-59-21-22-60-39(45(46,47)48)23-28-14-17-53(18-15-28)31-7-9-33-34(25-31)44(58)54(43(33)57)37-10-11-40(55)51-42(37)56/h5-9,12-13,16,24-28,37,39H,2-4,10-11,14-15,17-23H2,1H3,(H,51,55,56)
• InChIKey: BMZCMAHQCXGNSV-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 145.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.90
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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-[4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione (CID 134481546) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione is Cn1c2ccncc2c2ccc(-c3ccc(OCCCCCOCCOC(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)C(F)(F)F)nc3)cc21.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione?

The InChIKey is BMZCMAHQCXGNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47F3N6O7/c1-52-36-13-16-49-27-35(36)32-8-5-29(24-38(32)52)30-6-12-41(50-26-30)61-20-4-2-3-19-59-21-22-60-39(45(46,47)48)23-28-14-17-53(18-15-28)31-7-9-33-34(25-31)44(58)54(43(33)57)37-10-11-40(55)51-42(37)56/h5-9,12-13,16,24-28,37,39H,2-4,10-11,14-15,17-23H2,1H3,(H,51,55,56).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 840.90 g/mol, XLogP of 7.01, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 134481546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).