2-(2,6-dioxopiperidin-3-yl)-4-[4-[[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione

C47H51N11O6 — CID 166142982

About 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[4-[[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 166142982) has the molecular formula C47H51N11O6 and a molecular weight of 866.00 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 166142982
• Molecular Formula: C47H51N11O6
• Molecular Weight: 866.00 g/mol
• Exact Mass: 865.40
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(CN5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
• InChI: InChI=1S/C47H51N11O6/c1-3-20-56-43(61)34-27-48-46(52-41(34)58(56)37-14-8-30-16-19-47(64,4-2)40(30)50-37)49-31-9-11-32(12-10-31)54-21-17-29(18-22-54)28-53-23-25-55(26-24-53)35-7-5-6-33-39(35)45(63)57(44(33)62)36-13-15-38(59)51-42(36)60/h3,5-12,14,27,29,36,64H,1,4,13,15-26,28H2,2H3,(H,48,49,52)(H,51,59,60)/t36?,47-/m1/s1
• InChIKey: SXBJMVFPXXWSIA-ATQVCBKKSA-N
• XLogP: 3.89
• TPSA: 191.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.00
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione (CID 166142982) is 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCC(CN5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is SXBJMVFPXXWSIA-ATQVCBKKSA-N. The full InChI is InChI=1S/C47H51N11O6/c1-3-20-56-43(61)34-27-48-46(52-41(34)58(56)37-14-8-30-16-19-47(64,4-2)40(30)50-37)49-31-9-11-32(12-10-31)54-21-17-29(18-22-54)28-53-23-25-55(26-24-53)35-7-5-6-33-39(35)45(63)57(44(33)62)36-13-15-38(59)51-42(36)60/h3,5-12,14,27,29,36,64H,1,4,13,15-26,28H2,2H3,(H,48,49,52)(H,51,59,60)/t36?,47-/m1/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[4-[[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 866.00 g/mol, XLogP of 3.89, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[1-[4-[[1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 166142982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).