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

C47H57N9O6 — CID 159974329

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

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 159974329) has the molecular formula C47H57N9O6 and a molecular weight of 844.03 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 159974329
• Molecular Formula: C47H57N9O6
• Molecular Weight: 844.03 g/mol
• Exact Mass: 843.44
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1CCOC1CCN(CC2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C47H57N9O6/c1-30-27-55(41-25-39(49-29-50-41)43-37-24-35(62-47(2)13-14-47)5-3-32(37)26-48-43)20-19-53(30)21-22-61-34-11-15-52(16-12-34)28-31-9-17-54(18-10-31)33-4-6-36-38(23-33)46(60)56(45(36)59)40-7-8-42(57)51-44(40)58/h3-6,23-25,29-31,34,40H,7-22,26-28H2,1-2H3,(H,51,57,58)/t30-,40?/m0/s1
• InChIKey: QVRMXCWVPWXORY-AYLNDXQWSA-N
• XLogP: 4.07
• TPSA: 153.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.03
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (CID 159974329) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]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-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1CCOC1CCN(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-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The InChIKey is QVRMXCWVPWXORY-AYLNDXQWSA-N. The full InChI is InChI=1S/C47H57N9O6/c1-30-27-55(41-25-39(49-29-50-41)43-37-24-35(62-47(2)13-14-47)5-3-32(37)26-48-43)20-19-53(30)21-22-61-34-11-15-52(16-12-34)28-31-9-17-54(18-10-31)33-4-6-36-38(23-33)46(60)56(45(36)59)40-7-8-42(57)51-44(40)58/h3-6,23-25,29-31,34,40H,7-22,26-28H2,1-2H3,(H,51,57,58)/t30-,40?/m0/s1.

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

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 844.03 g/mol, XLogP of 4.07, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[2-[(2S)-2-methyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 159974329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).