2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione

C42H41FN10O8 — CID 166626256

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCn4cc(CCC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)nn4)c3C2=O)C(=O)N1
InChIInChI=1S/C42H41FN10O8/c43-31-10-8-25(23-33-27-4-1-2-5-28(27)38(56)48-47-33)22-30(31)40(58)51-17-15-50(16-18-51)36(55)13-9-26-24-52(49-46-26)19-21-61-20-14-44-32-7-3-6-29-37(32)42(60)53(41(29)59)34-11-12-35(54)45-39(34)57/h1-8,10,22,24,34,44H,9,11-21,23H2,(H,48,56)(H,45,54,57)
InChIKeyGJAZJINCGLPCSE-UHFFFAOYSA-N
MW832.85 g/mol
LogP1.69
Rot. Bonds14

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 166626256) has the molecular formula C42H41FN10O8 and a molecular weight of 832.85 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione
PubChem CID166626256
Molecular FormulaC42H41FN10O8
Molecular Weight832.85 g/mol
Exact Mass832.31
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCn4cc(CCC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)nn4)c3C2=O)C(=O)N1
InChIInChI=1S/C42H41FN10O8/c43-31-10-8-25(23-33-27-4-1-2-5-28(27)38(56)48-47-33)22-30(31)40(58)51-17-15-50(16-18-51)36(55)13-9-26-24-52(49-46-26)19-21-61-20-14-44-32-7-3-6-29-37(32)42(60)53(41(29)59)34-11-12-35(54)45-39(34)57/h1-8,10,22,24,34,44H,9,11-21,23H2,(H,48,56)(H,45,54,57)
InChIKeyGJAZJINCGLPCSE-UHFFFAOYSA-N
XLogP1.69
TPSA221.89 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.85
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione (CID 166626256) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCOCCn4cc(CCC(=O)N5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)nn4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione?
The InChIKey is GJAZJINCGLPCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41FN10O8/c43-31-10-8-25(23-33-27-4-1-2-5-28(27)38(56)48-47-33)22-30(31)40(58)51-17-15-50(16-18-51)36(55)13-9-26-24-52(49-46-26)19-21-61-20-14-44-32-7-3-6-29-37(32)42(60)53(41(29)59)34-11-12-35(54)45-39(34)57/h1-8,10,22,24,34,44H,9,11-21,23H2,(H,48,56)(H,45,54,57).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 832.85 g/mol, XLogP of 1.69, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[4-[3-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-oxopropyl]triazol-1-yl]ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 166626256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).