2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylanilino]hexoxy]isoindole-1,3-dione;ethane

C46H55N9O7 — CID 166143021

About 2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylanilino]hexoxy]isoindole-1,3-dione;ethane

2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylanilino]hexoxy]isoindole-1,3-dione;ethane (PubChem CID 166143021) has the molecular formula C46H55N9O7 and a molecular weight of 846.00 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylanilino]hexoxy]isoindole-1,3-dione;ethane.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylanilino]hexoxy]isoindole-1,3-dione;ethane
• PubChem CID: 166143021
• Molecular Formula: C46H55N9O7
• Molecular Weight: 846.00 g/mol
• Exact Mass: 845.42
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylanilino]hexoxy]isoindole-1,3-dione;ethane
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N(C)CCCCCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc2n1-c1ccc2c(n1)C(O)CC2.CC.CC
• InChI: InChI=1S/C42H43N9O7.2C2H6/c1-3-20-49-39(55)31-24-43-42(47-37(31)51(49)34-18-9-25-8-17-33(52)36(25)45-34)44-26-10-12-27(13-11-26)48(2)21-6-4-5-7-22-58-28-14-15-29-30(23-28)41(57)50(40(29)56)32-16-19-35(53)46-38(32)54;2*1-2/h3,9-15,18,23-24,32-33,52H,1,4-8,16-17,19-22H2,2H3,(H,43,44,47)(H,46,53,54);2*1-2H3
• InChIKey: PRUZUVKXZQIFEK-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 193.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.00
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[6-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylanilino]hexoxy]isoindole-1,3-dione;ethane?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylanilino]hexoxy]isoindole-1,3-dione;ethane (CID 166143021) is 2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylanilino]hexoxy]isoindole-1,3-dione;ethane.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylanilino]hexoxy]isoindole-1,3-dione;ethane?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylanilino]hexoxy]isoindole-1,3-dione;ethane is C=CCn1c(=O)c2cnc(Nc3ccc(N(C)CCCCCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc2n1-c1ccc2c(n1)C(O)CC2.CC.CC.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylanilino]hexoxy]isoindole-1,3-dione;ethane?

The InChIKey is PRUZUVKXZQIFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N9O7.2C2H6/c1-3-20-49-39(55)31-24-43-42(47-37(31)51(49)34-18-9-25-8-17-33(52)36(25)45-34)44-26-10-12-27(13-11-26)48(2)21-6-4-5-7-22-58-28-14-15-29-30(23-28)41(57)50(40(29)56)32-16-19-35(53)46-38(32)54;2*1-2/h3,9-15,18,23-24,32-33,52H,1,4-8,16-17,19-22H2,2H3,(H,43,44,47)(H,46,53,54);2*1-2H3.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylanilino]hexoxy]isoindole-1,3-dione;ethane?

2-(2,6-dioxopiperidin-3-yl)-5-[6-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylanilino]hexoxy]isoindole-1,3-dione;ethane has a molecular weight of 846.00 g/mol, XLogP of 6.42, 15 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-[6-[4-[[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylanilino]hexoxy]isoindole-1,3-dione;ethane is sourced from PubChem (CID 166143021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).