2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

C46H55N9O5 — CID 159525265

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 159525265) has the molecular formula C46H55N9O5 and a molecular weight of 814.00 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 159525265
• Molecular Formula: C46H55N9O5
• Molecular Weight: 814.00 g/mol
• Exact Mass: 813.43
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1CC1CCN(CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C46H55N9O5/c1-29-25-54(40-23-38(48-28-49-40)42-36-22-34(60-46(2)13-14-46)5-3-32(36)24-47-42)20-19-53(29)27-31-9-15-51(16-10-31)26-30-11-17-52(18-12-30)33-4-6-35-37(21-33)45(59)55(44(35)58)39-7-8-41(56)50-43(39)57/h3-6,21-23,28-31,39H,7-20,24-27H2,1-2H3,(H,50,56,57)/t29-,39?/m0/s1
• InChIKey: OZWOKJIZPUVJRY-YYFFZOGMSA-N
• XLogP: 4.30
• TPSA: 143.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.00
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (CID 159525265) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1CC1CCN(CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The InChIKey is OZWOKJIZPUVJRY-YYFFZOGMSA-N. The full InChI is InChI=1S/C46H55N9O5/c1-29-25-54(40-23-38(48-28-49-40)42-36-22-34(60-46(2)13-14-46)5-3-32(36)24-47-42)20-19-53(29)27-31-9-15-51(16-10-31)26-30-11-17-52(18-12-30)33-4-6-35-37(21-33)45(59)55(44(35)58)39-7-8-41(56)50-43(39)57/h3-6,21-23,28-31,39H,7-20,24-27H2,1-2H3,(H,50,56,57)/t29-,39?/m0/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 814.00 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 159525265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).