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

C49H44F3N7O5 — CID 167561464

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

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynoxy]-3H-isoindol-1-one (PubChem CID 167561464) has the molecular formula C49H44F3N7O5 and a molecular weight of 867.93 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynoxy]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynoxy]-3H-isoindol-1-one
• PubChem CID: 167561464
• Molecular Formula: C49H44F3N7O5
• Molecular Weight: 867.93 g/mol
• Exact Mass: 867.34
• IUPAC Name: 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynoxy]-3H-isoindol-1-one
• SMILES: C=C1CCC(N2Cc3cc(OCC#Cc4cc(N5CCC(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)CC5)nc(C(F)(F)F)c4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C49H44F3N7O5/c1-29-5-11-42(47(60)55-29)59-28-33-22-35(8-10-38(33)48(59)61)62-19-3-4-30-20-44(49(50,51)52)56-45(21-30)58-17-14-34(15-18-58)63-36-24-37(25-36)64-46-12-7-32(26-54-46)31-6-9-39-40-27-53-16-13-41(40)57(2)43(39)23-31/h6-10,12-13,16,20-23,26-27,34,36-37,42H,1,5,11,14-15,17-19,24-25,28H2,2H3,(H,55,60)
• InChIKey: QSCCNQWXWXQMCU-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 123.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.93
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynoxy]-3H-isoindol-1-one (CID 167561464) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynoxy]-3H-isoindol-1-one.

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

The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynoxy]-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(OCC#Cc4cc(N5CCC(OC6CC(Oc7ccc(-c8ccc9c%10cnccc%10n(C)c9c8)cn7)C6)CC5)nc(C(F)(F)F)c4)ccc3C2=O)C(=O)N1.

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

The InChIKey is QSCCNQWXWXQMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44F3N7O5/c1-29-5-11-42(47(60)55-29)59-28-33-22-35(8-10-38(33)48(59)61)62-19-3-4-30-20-44(49(50,51)52)56-45(21-30)58-17-14-34(15-18-58)63-36-24-37(25-36)64-46-12-7-32(26-54-46)31-6-9-39-40-27-53-16-13-41(40)57(2)43(39)23-31/h6-10,12-13,16,20-23,26-27,34,36-37,42H,1,5,11,14-15,17-19,24-25,28H2,2H3,(H,55,60).

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

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynoxy]-3H-isoindol-1-one has a molecular weight of 867.93 g/mol, XLogP of 7.98, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-[2-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-6-(trifluoromethyl)-4-pyridinyl]prop-2-ynoxy]-3H-isoindol-1-one is sourced from PubChem (CID 167561464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).