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

C46H53ClN7O7P — CID 167674297

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

3-[7-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167674297) has the molecular formula C46H53ClN7O7P and a molecular weight of 882.40 g/mol. Its IUPAC name is 3-[7-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167674297
• Molecular Formula: C46H53ClN7O7P
• Molecular Weight: 882.40 g/mol
• Exact Mass: 881.34
• IUPAC Name: 3-[7-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC(N3CCN(C(=O)CCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Cc1ncc(Cl)c(Cc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C46H53ClN7O7P/c1-60-40-27-33(12-11-30(40)26-42-48-28-36(47)37(49-42)25-31-7-4-5-10-41(31)62(2,3)59)51-18-15-32(16-19-51)52-20-22-53(23-21-52)44(56)17-24-61-39-9-6-8-34-35(39)29-54(46(34)58)38-13-14-43(55)50-45(38)57/h4-12,27-28,32,38H,13-26,29H2,1-3H3,(H,50,55,57)
• InChIKey: UOYFFKUCTMZQDI-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 154.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.40
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[7-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167674297) is 3-[7-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCC(N3CCN(C(=O)CCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Cc1ncc(Cl)c(Cc2ccccc2P(C)(C)=O)n1.

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

The InChIKey is UOYFFKUCTMZQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53ClN7O7P/c1-60-40-27-33(12-11-30(40)26-42-48-28-36(47)37(49-42)25-31-7-4-5-10-41(31)62(2,3)59)51-18-15-32(16-19-51)52-20-22-53(23-21-52)44(56)17-24-61-39-9-6-8-34-35(39)29-54(46(34)58)38-13-14-43(55)50-45(38)57/h4-12,27-28,32,38H,13-26,29H2,1-3H3,(H,50,55,57).

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

3-[7-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 882.40 g/mol, XLogP of 4.91, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[3-[4-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167674297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).