2-(2,6-dioxopiperidin-3-yl)-5-[5-[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]pentylamino]isoindole-1,3-dione;ethane

C43H48N10O6 — CID 166143355

About 2-(2,6-dioxopiperidin-3-yl)-5-[5-[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]pentylamino]isoindole-1,3-dione;ethane

2-(2,6-dioxopiperidin-3-yl)-5-[5-[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]pentylamino]isoindole-1,3-dione;ethane (PubChem CID 166143355) has the molecular formula C43H48N10O6 and a molecular weight of 800.92 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[5-[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]pentylamino]isoindole-1,3-dione;ethane.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[5-[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]pentylamino]isoindole-1,3-dione;ethane
• PubChem CID: 166143355
• Molecular Formula: C43H48N10O6
• Molecular Weight: 800.92 g/mol
• Exact Mass: 800.38
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[5-[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]pentylamino]isoindole-1,3-dione;ethane
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(N(C)CCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc2n1-c1ccc2c(n1)C(O)CC2.CC
• InChI: InChI=1S/C41H42N10O6.C2H6/c1-3-20-49-38(55)30-23-43-41(47-36(30)51(49)33-17-8-24-7-16-32(52)35(24)45-33)44-25-9-12-27(13-10-25)48(2)21-6-4-5-19-42-26-11-14-28-29(22-26)40(57)50(39(28)56)31-15-18-34(53)46-37(31)54;1-2/h3,8-14,17,22-23,31-32,42,52H,1,4-7,15-16,18-21H2,2H3,(H,43,44,47)(H,46,53,54);1-2H3
• InChIKey: VCFJPWIKCWZQHT-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 196.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.92
LogP ≤ 5	5.03
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)-5-[5-[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]pentylamino]isoindole-1,3-dione;ethane?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[5-[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]pentylamino]isoindole-1,3-dione;ethane (CID 166143355) is 2-(2,6-dioxopiperidin-3-yl)-5-[5-[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]pentylamino]isoindole-1,3-dione;ethane.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[5-[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]pentylamino]isoindole-1,3-dione;ethane?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[5-[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]pentylamino]isoindole-1,3-dione;ethane is C=CCn1c(=O)c2cnc(Nc3ccc(N(C)CCCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)nc2n1-c1ccc2c(n1)C(O)CC2.CC.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[5-[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]pentylamino]isoindole-1,3-dione;ethane?

The InChIKey is VCFJPWIKCWZQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N10O6.C2H6/c1-3-20-49-38(55)30-23-43-41(47-36(30)51(49)33-17-8-24-7-16-32(52)35(24)45-33)44-25-9-12-27(13-10-25)48(2)21-6-4-5-19-42-26-11-14-28-29(22-26)40(57)50(39(28)56)31-15-18-34(53)46-37(31)54;1-2/h3,8-14,17,22-23,31-32,42,52H,1,4-7,15-16,18-21H2,2H3,(H,43,44,47)(H,46,53,54);1-2H3.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[5-[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]pentylamino]isoindole-1,3-dione;ethane?

2-(2,6-dioxopiperidin-3-yl)-5-[5-[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]pentylamino]isoindole-1,3-dione;ethane has a molecular weight of 800.92 g/mol, XLogP of 5.03, 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)-5-[5-[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]pentylamino]isoindole-1,3-dione;ethane is sourced from PubChem (CID 166143355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).