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

C45H37F3N6O7 — CID 134481629

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

3-[6-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-4-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134481629) has the molecular formula C45H37F3N6O7 and a molecular weight of 830.82 g/mol. Its IUPAC name is 3-[6-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-4-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-4-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 134481629
• Molecular Formula: C45H37F3N6O7
• Molecular Weight: 830.82 g/mol
• Exact Mass: 830.27
• IUPAC Name: 3-[6-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-4-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(Oc5cnc(C#CCOCCOc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)cc5C(F)(F)F)C4)nc3)cc21
• InChI: InChI=1S/C45H37F3N6O7/c1-53-37-12-13-49-23-35(37)34-7-4-26(18-39(34)53)27-5-11-42(51-22-27)61-32-20-31(21-32)60-40-24-50-29(19-36(40)45(46,47)48)3-2-14-58-15-16-59-30-6-8-33-28(17-30)25-54(44(33)57)38-9-10-41(55)52-43(38)56/h4-8,11-13,17-19,22-24,31-32,38H,9-10,14-16,20-21,25H2,1H3,(H,52,55,56)
• InChIKey: YUUZQWVFZDNJIB-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 147.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.82
LogP ≤ 5	6.40
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[6-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-4-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134481629) is 3-[6-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-4-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-4-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(Oc5cnc(C#CCOCCOc6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)cc5C(F)(F)F)C4)nc3)cc21.

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

The InChIKey is YUUZQWVFZDNJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37F3N6O7/c1-53-37-12-13-49-23-35(37)34-7-4-26(18-39(34)53)27-5-11-42(51-22-27)61-32-20-31(21-32)60-40-24-50-29(19-36(40)45(46,47)48)3-2-14-58-15-16-59-30-6-8-33-28(17-30)25-54(44(33)57)38-9-10-41(55)52-43(38)56/h4-8,11-13,17-19,22-24,31-32,38H,9-10,14-16,20-21,25H2,1H3,(H,52,55,56).

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

3-[6-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-4-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 830.82 g/mol, XLogP of 6.40, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[3-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxy-4-(trifluoromethyl)-2-pyridinyl]prop-2-ynoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134481629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).