4-[2-[2-[2-[2-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C57H73ClN8O13S — CID 159644447

About 4-[2-[2-[2-[2-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[2-[2-[2-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 159644447) has the molecular formula C57H73ClN8O13S and a molecular weight of 1145.77 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[2-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 159644447
• Molecular Formula: C57H73ClN8O13S
• Molecular Weight: 1145.77 g/mol
• Exact Mass: 1144.47
• IUPAC Name: 4-[2-[2-[2-[2-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(N2CCC(N3CCN(C(=O)CCOCCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Cc1ncc(Cl)c(Cc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C57H73ClN8O13S/c1-39(2)80(72,73)50-10-5-4-7-41(50)35-47-45(58)38-60-51(61-47)36-40-11-12-43(37-49(40)74-3)63-19-15-42(16-20-63)64-21-23-65(24-22-64)53(68)17-25-75-27-29-77-31-33-79-34-32-78-30-28-76-26-18-59-46-9-6-8-44-54(46)57(71)66(56(44)70)48-13-14-52(67)62-55(48)69/h4-12,37-39,42,48,59H,13-36H2,1-3H3,(H,62,67,69)
• InChIKey: MQTUVXBMSLLOBH-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 237.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.77
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[2-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[2-[2-[2-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 159644447) is 4-[2-[2-[2-[2-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[2-[2-[2-[2-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[2-[2-[2-[2-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CCC(N3CCN(C(=O)CCOCCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Cc1ncc(Cl)c(Cc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 4-[2-[2-[2-[2-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is MQTUVXBMSLLOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H73ClN8O13S/c1-39(2)80(72,73)50-10-5-4-7-41(50)35-47-45(58)38-60-51(61-47)36-40-11-12-43(37-49(40)74-3)63-19-15-42(16-20-63)64-21-23-65(24-22-64)53(68)17-25-75-27-29-77-31-33-79-34-32-78-30-28-76-26-18-59-46-9-6-8-44-54(46)57(71)66(56(44)70)48-13-14-52(67)62-55(48)69/h4-12,37-39,42,48,59H,13-36H2,1-3H3,(H,62,67,69).

What are the key properties of 4-[2-[2-[2-[2-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[2-[2-[2-[2-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 1145.77 g/mol, XLogP of 4.60, 29 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[2-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-propan-2-ylsulfonylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 159644447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).