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

C49H59N11O6 — CID 170006288

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

2-(2,6-dioxopiperidin-3-yl)-5-[1-[1-[1-[4-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pent-4-en-2-yl]piperidin-4-yl]piperidin-4-yl]azetidin-3-yl]isoindole-1,3-dione (PubChem CID 170006288) has the molecular formula C49H59N11O6 and a molecular weight of 898.08 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[1-[1-[1-[4-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pent-4-en-2-yl]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-[4-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pent-4-en-2-yl]piperidin-4-yl]piperidin-4-yl]azetidin-3-yl]isoindole-1,3-dione
• PubChem CID: 170006288
• Molecular Formula: C49H59N11O6
• Molecular Weight: 898.08 g/mol
• Exact Mass: 897.46
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[1-[1-[1-[4-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pent-4-en-2-yl]piperidin-4-yl]piperidin-4-yl]azetidin-3-yl]isoindole-1,3-dione
• SMILES: C=CCn1c(=O)c2cnc(NC(=C)CC(C)N3CCC(N4CCC(N5CC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)CC3)nc2n1-c1ccc2c(n1)C(O)(CC)CC2
• InChI: InChI=1S/C49H59N11O6/c1-5-19-58-45(63)38-26-50-48(54-43(38)60(58)40-11-8-31-13-18-49(66,6-2)42(31)52-40)51-29(3)24-30(4)55-20-14-34(15-21-55)56-22-16-35(17-23-56)57-27-33(28-57)32-7-9-36-37(25-32)47(65)59(46(36)64)39-10-12-41(61)53-44(39)62/h5,7-9,11,25-26,30,33-35,39,66H,1,3,6,10,12-24,27-28H2,2,4H3,(H,50,51,54)(H,53,61,62)
• InChIKey: WOGTTZBARGYIIF-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 191.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.08
LogP ≤ 5	3.84
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-[4-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pent-4-en-2-yl]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-[4-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pent-4-en-2-yl]piperidin-4-yl]piperidin-4-yl]azetidin-3-yl]isoindole-1,3-dione (CID 170006288) is 2-(2,6-dioxopiperidin-3-yl)-5-[1-[1-[1-[4-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pent-4-en-2-yl]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-[4-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pent-4-en-2-yl]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-[4-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pent-4-en-2-yl]piperidin-4-yl]piperidin-4-yl]azetidin-3-yl]isoindole-1,3-dione is C=CCn1c(=O)c2cnc(NC(=C)CC(C)N3CCC(N4CCC(N5CC(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)CC3)nc2n1-c1ccc2c(n1)C(O)(CC)CC2.

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

The InChIKey is WOGTTZBARGYIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H59N11O6/c1-5-19-58-45(63)38-26-50-48(54-43(38)60(58)40-11-8-31-13-18-49(66,6-2)42(31)52-40)51-29(3)24-30(4)55-20-14-34(15-21-55)56-22-16-35(17-23-56)57-27-33(28-57)32-7-9-36-37(25-32)47(65)59(46(36)64)39-10-12-41(61)53-44(39)62/h5,7-9,11,25-26,30,33-35,39,66H,1,3,6,10,12-24,27-28H2,2,4H3,(H,50,51,54)(H,53,61,62).

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

2-(2,6-dioxopiperidin-3-yl)-5-[1-[1-[1-[4-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pent-4-en-2-yl]piperidin-4-yl]piperidin-4-yl]azetidin-3-yl]isoindole-1,3-dione has a molecular weight of 898.08 g/mol, XLogP of 3.84, 13 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-[4-[[1-(7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]pent-4-en-2-yl]piperidin-4-yl]piperidin-4-yl]azetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 170006288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).