2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione

C45H51N11O6 — CID 135157032

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione
SMILESCOC1CCN(c2nccc(Nc3cc4c(cn3)nc(-c3ccc(CN5CCN(CCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc3)n4C(C)C)n2)CC1
InChIInChI=1S/C45H51N11O6/c1-28(2)55-37-25-39(49-38-12-15-46-45(50-38)54-16-13-31(61-3)14-17-54)47-26-35(37)48-41(55)30-6-4-29(5-7-30)27-53-20-18-52(19-21-53)22-23-62-32-8-9-33-34(24-32)44(60)56(43(33)59)36-10-11-40(57)51-42(36)58/h4-9,12,15,24-26,28,31,36H,10-11,13-14,16-23,27H2,1-3H3,(H,51,57,58)(H,46,47,49,50)
InChIKeyNCQAWUXAGLSFEB-UHFFFAOYSA-N
MW841.97 g/mol
LogP4.43
Rot. Bonds13

About 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione (PubChem CID 135157032) has the molecular formula C45H51N11O6 and a molecular weight of 841.97 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione
PubChem CID135157032
Molecular FormulaC45H51N11O6
Molecular Weight841.97 g/mol
Exact Mass841.40
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione
SMILESCOC1CCN(c2nccc(Nc3cc4c(cn3)nc(-c3ccc(CN5CCN(CCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc3)n4C(C)C)n2)CC1
InChIInChI=1S/C45H51N11O6/c1-28(2)55-37-25-39(49-38-12-15-46-45(50-38)54-16-13-31(61-3)14-17-54)47-26-35(37)48-41(55)30-6-4-29(5-7-30)27-53-20-18-52(19-21-53)22-23-62-32-8-9-33-34(24-32)44(60)56(43(33)59)36-10-11-40(57)51-42(36)58/h4-9,12,15,24-26,28,31,36H,10-11,13-14,16-23,27H2,1-3H3,(H,51,57,58)(H,46,47,49,50)
InChIKeyNCQAWUXAGLSFEB-UHFFFAOYSA-N
XLogP4.43
TPSA180.25 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.97
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-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-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione (CID 135157032) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione is COC1CCN(c2nccc(Nc3cc4c(cn3)nc(-c3ccc(CN5CCN(CCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc3)n4C(C)C)n2)CC1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione?
The InChIKey is NCQAWUXAGLSFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51N11O6/c1-28(2)55-37-25-39(49-38-12-15-46-45(50-38)54-16-13-31(61-3)14-17-54)47-26-35(37)48-41(55)30-6-4-29(5-7-30)27-53-20-18-52(19-21-53)22-23-62-32-8-9-33-34(24-32)44(60)56(43(33)59)36-10-11-40(57)51-42(36)58/h4-9,12,15,24-26,28,31,36H,10-11,13-14,16-23,27H2,1-3H3,(H,51,57,58)(H,46,47,49,50).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione has a molecular weight of 841.97 g/mol, XLogP of 4.43, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[4-[[4-[6-[[2-(4-methoxypiperidin-1-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]phenyl]methyl]piperazin-1-yl]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 135157032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).