2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[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]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione

C45H49N11O7 — CID 166143209

About 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[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]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[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]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 166143209) has the molecular formula C45H49N11O7 and a molecular weight of 855.96 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[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]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[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]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione
• PubChem CID: 166143209
• Molecular Formula: C45H49N11O7
• Molecular Weight: 855.96 g/mol
• Exact Mass: 855.38
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[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]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCOCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
• InChI: InChI=1S/C45H49N11O7/c1-3-18-54-41(59)34-27-47-44(51-39(34)56(54)36-13-5-28-15-16-45(62,4-2)38(28)49-36)48-29-6-9-31(10-7-29)53-21-19-52(20-22-53)23-25-63-24-17-46-30-8-11-32-33(26-30)43(61)55(42(32)60)35-12-14-37(57)50-40(35)58/h3,5-11,13,26-27,35,46,62H,1,4,12,14-25H2,2H3,(H,47,48,51)(H,50,57,58)/t35?,45-/m1/s1
• InChIKey: HDCQVGKWJIPIMG-GDIMGYMSSA-N
• XLogP: 3.10
• TPSA: 209.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.96
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-5-[2-[2-[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]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[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]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione (CID 166143209) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[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]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[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]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione is C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCOCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[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]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione?

The InChIKey is HDCQVGKWJIPIMG-GDIMGYMSSA-N. The full InChI is InChI=1S/C45H49N11O7/c1-3-18-54-41(59)34-27-47-44(51-39(34)56(54)36-13-5-28-15-16-45(62,4-2)38(28)49-36)48-29-6-9-31(10-7-29)53-21-19-52(20-22-53)23-25-63-24-17-46-30-8-11-32-33(26-30)43(61)55(42(32)60)35-12-14-37(57)50-40(35)58/h3,5-11,13,26-27,35,46,62H,1,4,12,14-25H2,2H3,(H,47,48,51)(H,50,57,58)/t35?,45-/m1/s1.

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

2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[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]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 855.96 g/mol, XLogP of 3.10, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[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]piperazin-1-yl]ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 166143209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).