2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[5-pyrimido[1,2-a]benzimidazol-2-yl-3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione

C39H35F3N8O6 — CID 165371208

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[5-pyrimido[1,2-a]benzimidazol-2-yl-3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(OCCN4CCC(OC5CN(c6ncc(-c7ccn8c(n7)nc7ccccc78)cc6C(F)(F)F)C5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C39H35F3N8O6/c40-39(41,42)28-17-22(29-11-14-49-31-4-2-1-3-30(31)45-38(49)44-29)19-43-34(28)48-20-25(21-48)56-23-9-12-47(13-10-23)15-16-55-24-5-6-26-27(18-24)37(54)50(36(26)53)32-7-8-33(51)46-35(32)52/h1-6,11,14,17-19,23,25,32H,7-10,12-13,15-16,20-21H2,(H,46,51,52)
InChIKeyXOHNXDJHUGSLMW-UHFFFAOYSA-N
MW768.75 g/mol
LogP4.11
Rot. Bonds9

About 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[5-pyrimido[1,2-a]benzimidazol-2-yl-3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[5-pyrimido[1,2-a]benzimidazol-2-yl-3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione (PubChem CID 165371208) has the molecular formula C39H35F3N8O6 and a molecular weight of 768.75 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[5-pyrimido[1,2-a]benzimidazol-2-yl-3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[5-pyrimido[1,2-a]benzimidazol-2-yl-3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione
PubChem CID165371208
Molecular FormulaC39H35F3N8O6
Molecular Weight768.75 g/mol
Exact Mass768.26
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[5-pyrimido[1,2-a]benzimidazol-2-yl-3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(OCCN4CCC(OC5CN(c6ncc(-c7ccn8c(n7)nc7ccccc78)cc6C(F)(F)F)C5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C39H35F3N8O6/c40-39(41,42)28-17-22(29-11-14-49-31-4-2-1-3-30(31)45-38(49)44-29)19-43-34(28)48-20-25(21-48)56-23-9-12-47(13-10-23)15-16-55-24-5-6-26-27(18-24)37(54)50(36(26)53)32-7-8-33(51)46-35(32)52/h1-6,11,14,17-19,23,25,32H,7-10,12-13,15-16,20-21H2,(H,46,51,52)
InChIKeyXOHNXDJHUGSLMW-UHFFFAOYSA-N
XLogP4.11
TPSA151.57 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.75
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[5-pyrimido[1,2-a]benzimidazol-2-yl-3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[5-pyrimido[1,2-a]benzimidazol-2-yl-3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[5-pyrimido[1,2-a]benzimidazol-2-yl-3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione (CID 165371208) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[5-pyrimido[1,2-a]benzimidazol-2-yl-3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[5-pyrimido[1,2-a]benzimidazol-2-yl-3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[5-pyrimido[1,2-a]benzimidazol-2-yl-3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(OCCN4CCC(OC5CN(c6ncc(-c7ccn8c(n7)nc7ccccc78)cc6C(F)(F)F)C5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[5-pyrimido[1,2-a]benzimidazol-2-yl-3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione?
The InChIKey is XOHNXDJHUGSLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F3N8O6/c40-39(41,42)28-17-22(29-11-14-49-31-4-2-1-3-30(31)45-38(49)44-29)19-43-34(28)48-20-25(21-48)56-23-9-12-47(13-10-23)15-16-55-24-5-6-26-27(18-24)37(54)50(36(26)53)32-7-8-33(51)46-35(32)52/h1-6,11,14,17-19,23,25,32H,7-10,12-13,15-16,20-21H2,(H,46,51,52).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[5-pyrimido[1,2-a]benzimidazol-2-yl-3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[5-pyrimido[1,2-a]benzimidazol-2-yl-3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione has a molecular weight of 768.75 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[5-pyrimido[1,2-a]benzimidazol-2-yl-3-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 165371208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).