2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione

C45H41FN10O5 — CID 172652631

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(C(=O)c6ccc(-c7cnc8ncc(Cc9ccc%10ncccc%10c9)n8n7)cc6F)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C45H41FN10O5/c46-36-22-30(38-25-49-45-48-24-32(56(45)51-38)21-28-3-8-37-29(20-28)2-1-13-47-37)4-6-34(36)42(59)54-14-11-27(12-15-54)26-52-16-18-53(19-17-52)31-5-7-33-35(23-31)44(61)55(43(33)60)39-9-10-40(57)50-41(39)58/h1-8,13,20,22-25,27,39H,9-12,14-19,21,26H2,(H,50,57,58)
InChIKeyYSTQEPBPZJFTEG-UHFFFAOYSA-N
MW820.89 g/mol
LogP4.14
Rot. Bonds8

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 172652631) has the molecular formula C45H41FN10O5 and a molecular weight of 820.89 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID172652631
Molecular FormulaC45H41FN10O5
Molecular Weight820.89 g/mol
Exact Mass820.32
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(C(=O)c6ccc(-c7cnc8ncc(Cc9ccc%10ncccc%10c9)n8n7)cc6F)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C45H41FN10O5/c46-36-22-30(38-25-49-45-48-24-32(56(45)51-38)21-28-3-8-37-29(20-28)2-1-13-47-37)4-6-34(36)42(59)54-14-11-27(12-15-54)26-52-16-18-53(19-17-52)31-5-7-33-35(23-31)44(61)55(43(33)60)39-9-10-40(57)50-41(39)58/h1-8,13,20,22-25,27,39H,9-12,14-19,21,26H2,(H,50,57,58)
InChIKeyYSTQEPBPZJFTEG-UHFFFAOYSA-N
XLogP4.14
TPSA166.31 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.89
LogP ≤ 54.14
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-[4-[[1-[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]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-[4-[[1-[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione (CID 172652631) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(C(=O)c6ccc(-c7cnc8ncc(Cc9ccc%10ncccc%10c9)n8n7)cc6F)CC5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is YSTQEPBPZJFTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41FN10O5/c46-36-22-30(38-25-49-45-48-24-32(56(45)51-38)21-28-3-8-37-29(20-28)2-1-13-47-37)4-6-34(36)42(59)54-14-11-27(12-15-54)26-52-16-18-53(19-17-52)31-5-7-33-35(23-31)44(61)55(43(33)60)39-9-10-40(57)50-41(39)58/h1-8,13,20,22-25,27,39H,9-12,14-19,21,26H2,(H,50,57,58).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[1-[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 820.89 g/mol, XLogP of 4.14, 8 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-[4-[[1-[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 172652631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).