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

C48H56ClN8O7P — CID 167563229

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

5-[[5-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167563229) has the molecular formula C48H56ClN8O7P and a molecular weight of 923.45 g/mol. Its IUPAC name is 5-[[5-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[5-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167563229
• Molecular Formula: C48H56ClN8O7P
• Molecular Weight: 923.45 g/mol
• Exact Mass: 922.37
• IUPAC Name: 5-[[5-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(N2CCC(N3CCN(C(=O)CCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Cc1ncc(Cl)c(Cc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C48H56ClN8O7P/c1-64-41-29-35(13-11-31(41)27-43-51-30-38(49)39(52-43)26-32-8-4-5-9-42(32)65(2,3)63)54-20-17-34(18-21-54)55-22-24-56(25-23-55)45(59)10-6-7-19-50-33-12-14-36-37(28-33)48(62)57(47(36)61)40-15-16-44(58)53-46(40)60/h4-5,8-9,11-14,28-30,34,40,50H,6-7,10,15-27H2,1-3H3,(H,53,58,60)
• InChIKey: DXZSDWSXMGKLDV-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 174.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.45
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 5-[[5-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[[5-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167563229) is 5-[[5-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 5-[[5-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CCC(N3CCN(C(=O)CCCCNc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Cc1ncc(Cl)c(Cc2ccccc2P(C)(C)=O)n1.

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

The InChIKey is DXZSDWSXMGKLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56ClN8O7P/c1-64-41-29-35(13-11-31(41)27-43-51-30-38(49)39(52-43)26-32-8-4-5-9-42(32)65(2,3)63)54-20-17-34(18-21-54)55-22-24-56(25-23-55)45(59)10-6-7-19-50-33-12-14-36-37(28-33)48(62)57(47(36)61)40-15-16-44(58)53-46(40)60/h4-5,8-9,11-14,28-30,34,40,50H,6-7,10,15-27H2,1-3H3,(H,53,58,60).

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

5-[[5-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 923.45 g/mol, XLogP of 5.36, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167563229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).