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

C45H50ClN6O5P — CID 167583376

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

3-[7-[6-[[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]amino]hex-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167583376) has the molecular formula C45H50ClN6O5P and a molecular weight of 821.36 g/mol. Its IUPAC name is 3-[7-[6-[[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]amino]hex-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[6-[[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]amino]hex-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167583376
• Molecular Formula: C45H50ClN6O5P
• Molecular Weight: 821.36 g/mol
• Exact Mass: 820.33
• IUPAC Name: 3-[7-[6-[[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]amino]hex-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC(NCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Cc1ncc(Cl)c(Cc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C45H50ClN6O5P/c1-57-40-27-34(17-16-31(40)26-42-48-28-37(46)38(49-42)25-32-12-7-8-15-41(32)58(2,3)56)51-23-20-33(21-24-51)47-22-9-5-4-6-11-30-13-10-14-35-36(30)29-52(45(35)55)39-18-19-43(53)50-44(39)54/h7-8,10,12-17,27-28,33,39,47H,4-5,9,18-26,29H2,1-3H3,(H,50,53,54)
• InChIKey: HMBCQFDHNXOAIL-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 133.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.36
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[7-[6-[[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]amino]hex-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167583376) is 3-[7-[6-[[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]amino]hex-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[6-[[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]amino]hex-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCC(NCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Cc1ncc(Cl)c(Cc2ccccc2P(C)(C)=O)n1.

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

The InChIKey is HMBCQFDHNXOAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50ClN6O5P/c1-57-40-27-34(17-16-31(40)26-42-48-28-37(46)38(49-42)25-32-12-7-8-15-41(32)58(2,3)56)51-23-20-33(21-24-51)47-22-9-5-4-6-11-30-13-10-14-35-36(30)29-52(45(35)55)39-18-19-43(53)50-44(39)54/h7-8,10,12-17,27-28,33,39,47H,4-5,9,18-26,29H2,1-3H3,(H,50,53,54).

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

3-[7-[6-[[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]amino]hex-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 821.36 g/mol, XLogP of 6.11, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[6-[[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]amino]hex-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167583376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).