2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[1-(6-fluoroisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione

C39H36FN7O6 — CID 165371066

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[1-(6-fluoroisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(OCCN4CCC(OC5CN(c6cc7ccn(-c8cc9cc(F)ccc9cn8)c7cn6)C5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C39H36FN7O6/c40-26-2-1-24-19-41-35(17-25(24)15-26)46-12-7-23-16-34(42-20-33(23)46)45-21-29(22-45)53-27-8-10-44(11-9-27)13-14-52-28-3-4-30-31(18-28)39(51)47(38(30)50)32-5-6-36(48)43-37(32)49/h1-4,7,12,15-20,27,29,32H,5-6,8-11,13-14,21-22H2,(H,43,48,49)
InChIKeyYDAUERVCLLLSPU-UHFFFAOYSA-N
MW717.76 g/mol
LogP3.86
Rot. Bonds9

About 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[1-(6-fluoroisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[1-(6-fluoroisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione (PubChem CID 165371066) has the molecular formula C39H36FN7O6 and a molecular weight of 717.76 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[1-(6-fluoroisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[1-(6-fluoroisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione
PubChem CID165371066
Molecular FormulaC39H36FN7O6
Molecular Weight717.76 g/mol
Exact Mass717.27
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[1-(6-fluoroisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(OCCN4CCC(OC5CN(c6cc7ccn(-c8cc9cc(F)ccc9cn8)c7cn6)C5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C39H36FN7O6/c40-26-2-1-24-19-41-35(17-25(24)15-26)46-12-7-23-16-34(42-20-33(23)46)45-21-29(22-45)53-27-8-10-44(11-9-27)13-14-52-28-3-4-30-31(18-28)39(51)47(38(30)50)32-5-6-36(48)43-37(32)49/h1-4,7,12,15-20,27,29,32H,5-6,8-11,13-14,21-22H2,(H,43,48,49)
InChIKeyYDAUERVCLLLSPU-UHFFFAOYSA-N
XLogP3.86
TPSA139.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.76
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[1-(6-fluoroisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]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-[1-(6-fluoroisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]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-[1-(6-fluoroisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione (CID 165371066) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[1-(6-fluoroisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]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-[1-(6-fluoroisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]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-[1-(6-fluoroisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(OCCN4CCC(OC5CN(c6cc7ccn(-c8cc9cc(F)ccc9cn8)c7cn6)C5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[1-(6-fluoroisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione?
The InChIKey is YDAUERVCLLLSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36FN7O6/c40-26-2-1-24-19-41-35(17-25(24)15-26)46-12-7-23-16-34(42-20-33(23)46)45-21-29(22-45)53-27-8-10-44(11-9-27)13-14-52-28-3-4-30-31(18-28)39(51)47(38(30)50)32-5-6-36(48)43-37(32)49/h1-4,7,12,15-20,27,29,32H,5-6,8-11,13-14,21-22H2,(H,43,48,49).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[1-(6-fluoroisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[1-[1-(6-fluoroisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione has a molecular weight of 717.76 g/mol, XLogP of 3.86, 9 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-[2-[4-[1-[1-(6-fluoroisoquinolin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]azetidin-3-yl]oxypiperidin-1-yl]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 165371066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).