3-[6-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C48H42F3N7O6 — CID 134481582

About 3-[6-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134481582) has the molecular formula C48H42F3N7O6 and a molecular weight of 869.90 g/mol. Its IUPAC name is 3-[6-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 134481582
• Molecular Formula: C48H42F3N7O6
• Molecular Weight: 869.90 g/mol
• Exact Mass: 869.31
• IUPAC Name: 3-[6-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OC5CCN(c6cc(C#CCOc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)nc(C(F)(F)F)c6)CC5)C4)nc3)cc21
• InChI: InChI=1S/C48H42F3N7O6/c1-56-40-12-15-52-26-39(40)38-7-4-28(20-42(38)56)29-5-11-45(53-25-29)64-36-23-35(24-36)63-33-13-16-57(17-14-33)32-21-31(54-43(22-32)48(49,50)51)3-2-18-62-34-6-8-37-30(19-34)27-58(47(37)61)41-9-10-44(59)55-46(41)60/h4-8,11-12,15,19-22,25-26,33,35-36,41H,9-10,13-14,16-18,23-24,27H2,1H3,(H,55,59,60)
• InChIKey: XKJJYTKYAJJTHB-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 141.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.90
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134481582) is 3-[6-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OC5CCN(c6cc(C#CCOc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)nc(C(F)(F)F)c6)CC5)C4)nc3)cc21.

What is the InChIKey of 3-[6-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is XKJJYTKYAJJTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42F3N7O6/c1-56-40-12-15-52-26-39(40)38-7-4-28(20-42(38)56)29-5-11-45(53-25-29)64-36-23-35(24-36)63-33-13-16-57(17-14-33)32-21-31(54-43(22-32)48(49,50)51)3-2-18-62-34-6-8-37-30(19-34)27-58(47(37)61)41-9-10-44(59)55-46(41)60/h4-8,11-12,15,19-22,25-26,33,35-36,41H,9-10,13-14,16-18,23-24,27H2,1H3,(H,55,59,60).

What are the key properties of 3-[6-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 869.90 g/mol, XLogP of 6.99, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[4-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-6-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134481582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).