2-(2,6-dioxopiperidin-3-yl)-5-[1-[1-[1-[(2R)-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]-2-bicyclo[2.1.1]hexanyl]piperidin-4-yl]piperidin-4-yl]azetidin-3-yl]isoindole-1,3-dione

C50H59N11O6 — CID 170003964

About 2-(2,6-dioxopiperidin-3-yl)-5-[1-[1-[1-[(2R)-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]-2-bicyclo[2.1.1]hexanyl]piperidin-4-yl]piperidin-4-yl]azetidin-3-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[1-[1-[1-[(2R)-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]-2-bicyclo[2.1.1]hexanyl]piperidin-4-yl]piperidin-4-yl]azetidin-3-yl]isoindole-1,3-dione (PubChem CID 170003964) has the molecular formula C50H59N11O6 and a molecular weight of 910.09 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[1-[1-[1-[(2R)-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]-2-bicyclo[2.1.1]hexanyl]piperidin-4-yl]piperidin-4-yl]azetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[1-[1-[1-[(2R)-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]-2-bicyclo[2.1.1]hexanyl]piperidin-4-yl]piperidin-4-yl]azetidin-3-yl]isoindole-1,3-dione
• PubChem CID: 170003964
• Molecular Formula: C50H59N11O6
• Molecular Weight: 910.09 g/mol
• Exact Mass: 909.46
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[1-[1-[1-[(2R)-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]-2-bicyclo[2.1.1]hexanyl]piperidin-4-yl]piperidin-4-yl]azetidin-3-yl]isoindole-1,3-dione
• SMILES: C=CCn1c(=O)c2cnc(NC34CC(C3)[C@H](N3CCC(N5CCC(N6CC(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)CC3)C4)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
• InChI: InChI=1S/C50H59N11O6/c1-3-17-59-45(64)37-26-51-48(54-43(37)61(59)40-9-6-29-11-16-50(67,4-2)42(29)52-40)55-49-23-31(24-49)39(25-49)57-20-14-33(15-21-57)56-18-12-34(13-19-56)58-27-32(28-58)30-5-7-35-36(22-30)47(66)60(46(35)65)38-8-10-41(62)53-44(38)63/h3,5-7,9,22,26,31-34,38-39,67H,1,4,8,10-21,23-25,27-28H2,2H3,(H,51,54,55)(H,53,62,63)/t31?,38?,39-,49?,50-/m1/s1
• InChIKey: KIHRBZIHGKJKIH-USWIMQRFSA-N
• XLogP: 3.47
• TPSA: 191.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.09
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[1-[1-[1-[(2R)-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]-2-bicyclo[2.1.1]hexanyl]piperidin-4-yl]piperidin-4-yl]azetidin-3-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[1-[1-[1-[(2R)-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]-2-bicyclo[2.1.1]hexanyl]piperidin-4-yl]piperidin-4-yl]azetidin-3-yl]isoindole-1,3-dione (CID 170003964) is 2-(2,6-dioxopiperidin-3-yl)-5-[1-[1-[1-[(2R)-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]-2-bicyclo[2.1.1]hexanyl]piperidin-4-yl]piperidin-4-yl]azetidin-3-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[1-[1-[1-[(2R)-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]-2-bicyclo[2.1.1]hexanyl]piperidin-4-yl]piperidin-4-yl]azetidin-3-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[1-[1-[1-[(2R)-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]-2-bicyclo[2.1.1]hexanyl]piperidin-4-yl]piperidin-4-yl]azetidin-3-yl]isoindole-1,3-dione is C=CCn1c(=O)c2cnc(NC34CC(C3)[C@H](N3CCC(N5CCC(N6CC(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)CC3)C4)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[1-[1-[1-[(2R)-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]-2-bicyclo[2.1.1]hexanyl]piperidin-4-yl]piperidin-4-yl]azetidin-3-yl]isoindole-1,3-dione?

The InChIKey is KIHRBZIHGKJKIH-USWIMQRFSA-N. The full InChI is InChI=1S/C50H59N11O6/c1-3-17-59-45(64)37-26-51-48(54-43(37)61(59)40-9-6-29-11-16-50(67,4-2)42(29)52-40)55-49-23-31(24-49)39(25-49)57-20-14-33(15-21-57)56-18-12-34(13-19-56)58-27-32(28-58)30-5-7-35-36(22-30)47(66)60(46(35)65)38-8-10-41(62)53-44(38)63/h3,5-7,9,22,26,31-34,38-39,67H,1,4,8,10-21,23-25,27-28H2,2H3,(H,51,54,55)(H,53,62,63)/t31?,38?,39-,49?,50-/m1/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[1-[1-[1-[(2R)-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]-2-bicyclo[2.1.1]hexanyl]piperidin-4-yl]piperidin-4-yl]azetidin-3-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[1-[1-[1-[(2R)-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]-2-bicyclo[2.1.1]hexanyl]piperidin-4-yl]piperidin-4-yl]azetidin-3-yl]isoindole-1,3-dione has a molecular weight of 910.09 g/mol, XLogP of 3.47, 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)-5-[1-[1-[1-[(2R)-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]-2-bicyclo[2.1.1]hexanyl]piperidin-4-yl]piperidin-4-yl]azetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 170003964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).