3-[7-[5-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C48H59ClN7O5P — CID 167651865

About 3-[7-[5-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[5-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167651865) has the molecular formula C48H59ClN7O5P and a molecular weight of 880.47 g/mol. Its IUPAC name is 3-[7-[5-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[5-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167651865
• Molecular Formula: C48H59ClN7O5P
• Molecular Weight: 880.47 g/mol
• Exact Mass: 879.40
• IUPAC Name: 3-[7-[5-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC(N3CCN(CCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Cc1ncc(Cl)c(Cc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C48H59ClN7O5P/c1-61-43-30-37(16-15-34(43)29-45-50-31-40(49)41(51-45)28-35-11-6-7-14-44(35)62(2,3)60)54-22-19-36(20-23-54)55-26-24-53(25-27-55)21-8-4-5-10-33-12-9-13-38-39(33)32-56(48(38)59)42-17-18-46(57)52-47(42)58/h6-7,9,11-16,30-31,36,42H,4-5,8,10,17-29,32H2,1-3H3,(H,52,57,58)
• InChIKey: QRPRYXSOOQKXOL-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 128.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.47
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 3-[7-[5-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[5-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167651865) is 3-[7-[5-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[5-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[5-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCC(N3CCN(CCCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Cc1ncc(Cl)c(Cc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 3-[7-[5-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QRPRYXSOOQKXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59ClN7O5P/c1-61-43-30-37(16-15-34(43)29-45-50-31-40(49)41(51-45)28-35-11-6-7-14-44(35)62(2,3)60)54-22-19-36(20-23-54)55-26-24-53(25-27-55)21-8-4-5-10-33-12-9-13-38-39(33)32-56(48(38)59)42-17-18-46(57)52-47(42)58/h6-7,9,11-16,30-31,36,42H,4-5,8,10,17-29,32H2,1-3H3,(H,52,57,58).

What are the key properties of 3-[7-[5-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[5-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 880.47 g/mol, XLogP of 6.33, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[5-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]pentyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167651865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).