2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[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-1-yl]piperidin-1-yl]isoindole-1,3-dione

C47H50N10O6 — CID 176630028

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[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-1-yl]piperidin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[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-1-yl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 176630028) has the molecular formula C47H50N10O6 and a molecular weight of 850.98 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[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-1-yl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[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-1-yl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 176630028
• Molecular Formula: C47H50N10O6
• Molecular Weight: 850.98 g/mol
• Exact Mass: 850.39
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[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-1-yl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(C4CCN(C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
• InChI: InChI=1S/C47H50N10O6/c1-3-21-55-43(60)36-27-48-46(52-41(36)57(55)38-13-7-30-15-20-47(63,4-2)40(30)50-38)49-31-8-5-28(6-9-31)29-16-22-53(23-17-29)32-18-24-54(25-19-32)33-10-11-34-35(26-33)45(62)56(44(34)61)37-12-14-39(58)51-42(37)59/h3,5-11,13,26-27,29,32,37,63H,1,4,12,14-25H2,2H3,(H,48,49,52)(H,51,58,59)/t37?,47-/m1/s1
• InChIKey: VMNBUQHAIOUGDE-XGBKFXJVSA-N
• XLogP: 4.70
• TPSA: 187.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.98
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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)-5-[4-[4-[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-1-yl]piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[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-1-yl]piperidin-1-yl]isoindole-1,3-dione (CID 176630028) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[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-1-yl]piperidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[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-1-yl]piperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[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-1-yl]piperidin-1-yl]isoindole-1,3-dione is C=CCn1c(=O)c2cnc(Nc3ccc(C4CCN(C5CCN(c6ccc7c(c6)C(=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)-5-[4-[4-[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-1-yl]piperidin-1-yl]isoindole-1,3-dione?

The InChIKey is VMNBUQHAIOUGDE-XGBKFXJVSA-N. The full InChI is InChI=1S/C47H50N10O6/c1-3-21-55-43(60)36-27-48-46(52-41(36)57(55)38-13-7-30-15-20-47(63,4-2)40(30)50-38)49-31-8-5-28(6-9-31)29-16-22-53(23-17-29)32-18-24-54(25-19-32)33-10-11-34-35(26-33)45(62)56(44(34)61)37-12-14-39(58)51-42(37)59/h3,5-11,13,26-27,29,32,37,63H,1,4,12,14-25H2,2H3,(H,48,49,52)(H,51,58,59)/t37?,47-/m1/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[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-1-yl]piperidin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[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-1-yl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 850.98 g/mol, XLogP of 4.70, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[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-1-yl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 176630028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).