2-(2,6-dioxopiperidin-3-yl)-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]-N-methylanilino]butylamino]isoindole-1,3-dione

C42H44N10O6 — CID 166143310

About 2-(2,6-dioxopiperidin-3-yl)-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]-N-methylanilino]butylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-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]-N-methylanilino]butylamino]isoindole-1,3-dione (PubChem CID 166143310) has the molecular formula C42H44N10O6 and a molecular weight of 784.88 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-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]-N-methylanilino]butylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-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]-N-methylanilino]butylamino]isoindole-1,3-dione
• PubChem CID: 166143310
• Molecular Formula: C42H44N10O6
• Molecular Weight: 784.88 g/mol
• Exact Mass: 784.34
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-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]-N-methylanilino]butylamino]isoindole-1,3-dione
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N(C)CCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2
• InChI: InChI=1S/C42H44N10O6/c1-4-22-50-38(55)29-24-44-41(48-36(29)52(50)32-17-11-25-19-20-42(58,5-2)35(25)46-32)45-26-12-14-27(15-13-26)49(3)23-7-6-21-43-30-10-8-9-28-34(30)40(57)51(39(28)56)31-16-18-33(53)47-37(31)54/h4,8-15,17,24,31,43,58H,1,5-7,16,18-23H2,2-3H3,(H,44,45,48)(H,47,53,54)/t31?,42-/m1/s1
• InChIKey: LPBGIFAAAFAKAI-RVYPFZRYSA-N
• XLogP: 4.18
• TPSA: 196.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.88
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
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)-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]-N-methylanilino]butylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-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]-N-methylanilino]butylamino]isoindole-1,3-dione (CID 166143310) is 2-(2,6-dioxopiperidin-3-yl)-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]-N-methylanilino]butylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-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]-N-methylanilino]butylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-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]-N-methylanilino]butylamino]isoindole-1,3-dione is C=CCn1c(=O)c2cnc(Nc3ccc(N(C)CCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc2n1-c1ccc2c(n1)[C@@](O)(CC)CC2.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-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]-N-methylanilino]butylamino]isoindole-1,3-dione?

The InChIKey is LPBGIFAAAFAKAI-RVYPFZRYSA-N. The full InChI is InChI=1S/C42H44N10O6/c1-4-22-50-38(55)29-24-44-41(48-36(29)52(50)32-17-11-25-19-20-42(58,5-2)35(25)46-32)45-26-12-14-27(15-13-26)49(3)23-7-6-21-43-30-10-8-9-28-34(30)40(57)51(39(28)56)31-16-18-33(53)47-37(31)54/h4,8-15,17,24,31,43,58H,1,5-7,16,18-23H2,2-3H3,(H,44,45,48)(H,47,53,54)/t31?,42-/m1/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-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]-N-methylanilino]butylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-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]-N-methylanilino]butylamino]isoindole-1,3-dione has a molecular weight of 784.88 g/mol, XLogP of 4.18, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-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]-N-methylanilino]butylamino]isoindole-1,3-dione is sourced from PubChem (CID 166143310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).