4-[3-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C51H63ClN7O8P — CID 159396192

About 4-[3-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[3-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 159396192) has the molecular formula C51H63ClN7O8P and a molecular weight of 968.53 g/mol. Its IUPAC name is 4-[3-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[3-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 159396192
• Molecular Formula: C51H63ClN7O8P
• Molecular Weight: 968.53 g/mol
• Exact Mass: 967.42
• IUPAC Name: 4-[3-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(N2CCC(N3CCN(CCCOCCOCCCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Cc1ncc(Cl)c(Cc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C51H63ClN7O8P/c1-65-44-33-39(15-14-36(44)32-46-53-34-41(52)42(54-46)31-37-9-4-5-13-45(37)68(2,3)64)57-21-18-38(19-22-57)58-25-23-56(24-26-58)20-8-28-67-30-29-66-27-7-11-35-10-6-12-40-48(35)51(63)59(50(40)62)43-16-17-47(60)55-49(43)61/h4-6,9-10,12-15,33-34,38,43H,7-8,11,16-32H2,1-3H3,(H,55,60,61)
• InChIKey: LMTAARLSYUYWMZ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 163.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.53
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 159396192) is 4-[3-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 4-[3-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CCC(N3CCN(CCCOCCOCCCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Cc1ncc(Cl)c(Cc2ccccc2P(C)(C)=O)n1.

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

The InChIKey is LMTAARLSYUYWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H63ClN7O8P/c1-65-44-33-39(15-14-36(44)32-46-53-34-41(52)42(54-46)31-37-9-4-5-13-45(37)68(2,3)64)57-21-18-38(19-22-57)58-25-23-56(24-26-58)20-8-28-67-30-29-66-27-7-11-35-10-6-12-40-48(35)51(63)59(50(40)62)43-16-17-47(60)55-49(43)61/h4-6,9-10,12-15,33-34,38,43H,7-8,11,16-32H2,1-3H3,(H,55,60,61).

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

4-[3-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 968.53 g/mol, XLogP of 5.61, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]ethoxy]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 159396192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).