N-[3-[6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetamide

C50H54ClFN6O8 — CID 166152253

About N-[3-[6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetamide

N-[3-[6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetamide (PubChem CID 166152253) has the molecular formula C50H54ClFN6O8 and a molecular weight of 921.47 g/mol. Its IUPAC name is N-[3-[6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetamide.

Molecular Properties

• Compound Name: N-[3-[6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetamide
• PubChem CID: 166152253
• Molecular Formula: C50H54ClFN6O8
• Molecular Weight: 921.47 g/mol
• Exact Mass: 920.37
• IUPAC Name: N-[3-[6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetamide
• SMILES: Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(O)OC(C)(C)C)n(CCCNC(=O)COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c12
• InChI: InChI=1S/C50H54ClFN6O8/c1-28-43(29(2)56(6)55-28)44-37(51)19-18-34-33(13-9-24-64-39-14-7-11-30-25-31(52)16-17-32(30)39)46(49(63)66-50(3,4)5)57(45(34)44)23-10-22-53-42(60)27-65-40-15-8-12-35-36(40)26-58(48(35)62)38-20-21-41(59)54-47(38)61/h7-8,11-12,14-19,25,38,49,63H,9-10,13,20-24,26-27H2,1-6H3,(H,53,60)(H,54,59,61)
• InChIKey: HEMPFPCMJKGPBQ-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 166.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.47
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetamide?

The IUPAC name of N-[3-[6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetamide (CID 166152253) is N-[3-[6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetamide.

What is the SMILES notation for N-[3-[6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetamide?

The canonical SMILES for N-[3-[6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetamide is Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(O)OC(C)(C)C)n(CCCNC(=O)COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c12.

What is the InChIKey of N-[3-[6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetamide?

The InChIKey is HEMPFPCMJKGPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54ClFN6O8/c1-28-43(29(2)56(6)55-28)44-37(51)19-18-34-33(13-9-24-64-39-14-7-11-30-25-31(52)16-17-32(30)39)46(49(63)66-50(3,4)5)57(45(34)44)23-10-22-53-42(60)27-65-40-15-8-12-35-36(40)26-58(48(35)62)38-20-21-41(59)54-47(38)61/h7-8,11-12,14-19,25,38,49,63H,9-10,13,20-24,26-27H2,1-6H3,(H,53,60)(H,54,59,61).

What are the key properties of N-[3-[6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetamide?

N-[3-[6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetamide has a molecular weight of 921.47 g/mol, XLogP of 7.77, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-1-yl]propyl]-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetamide is sourced from PubChem (CID 166152253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).