N-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]-3-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]propanamide

C49H60ClN6O9P — CID 162151636

About N-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]-3-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]propanamide

N-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]-3-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]propanamide (PubChem CID 162151636) has the molecular formula C49H60ClN6O9P and a molecular weight of 943.48 g/mol. Its IUPAC name is N-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]-3-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]-3-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]propanamide
• PubChem CID: 162151636
• Molecular Formula: C49H60ClN6O9P
• Molecular Weight: 943.48 g/mol
• Exact Mass: 942.38
• IUPAC Name: N-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]-3-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]propanamide
• SMILES: COc1cc(N2CCC(NC(=O)CCOCCOCCOCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Cc1ncc(Cl)c(Cc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C49H60ClN6O9P/c1-62-43-30-37(14-13-34(43)29-45-51-31-40(50)41(53-45)28-35-8-4-5-12-44(35)66(2,3)61)55-20-17-36(18-21-55)52-47(58)19-23-64-25-27-65-26-24-63-22-7-10-33-9-6-11-38-39(33)32-56(49(38)60)42-15-16-46(57)54-48(42)59/h4-6,8-9,11-14,30-31,36,42H,7,10,15-29,32H2,1-3H3,(H,52,58)(H,54,57,59)
• InChIKey: ZLHDFXXIOZXRQS-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 178.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.48
LogP ≤ 5	5.49
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 N-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]-3-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]propanamide?

The IUPAC name of N-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]-3-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]propanamide (CID 162151636) is N-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]-3-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]propanamide.

What is the SMILES notation for N-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]-3-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]propanamide?

The canonical SMILES for N-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]-3-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]propanamide is COc1cc(N2CCC(NC(=O)CCOCCOCCOCCCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Cc1ncc(Cl)c(Cc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of N-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]-3-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]propanamide?

The InChIKey is ZLHDFXXIOZXRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60ClN6O9P/c1-62-43-30-37(14-13-34(43)29-45-51-31-40(50)41(53-45)28-35-8-4-5-12-44(35)66(2,3)61)55-20-17-36(18-21-55)52-47(58)19-23-64-25-27-65-26-24-63-22-7-10-33-9-6-11-38-39(33)32-56(49(38)60)42-15-16-46(57)54-48(42)59/h4-6,8-9,11-14,30-31,36,42H,7,10,15-29,32H2,1-3H3,(H,52,58)(H,54,57,59).

What are the key properties of N-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]-3-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]propanamide?

N-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]-3-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]propanamide has a molecular weight of 943.48 g/mol, XLogP of 5.49, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[5-chloro-4-[(2-dimethylphosphorylphenyl)methyl]pyrimidin-2-yl]methyl]-3-methoxyphenyl]piperidin-4-yl]-3-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 162151636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).