tert-butyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate

C53H62ClN7O9 — CID 166152107

About tert-butyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate

tert-butyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (PubChem CID 166152107) has the molecular formula C53H62ClN7O9 and a molecular weight of 976.57 g/mol. Its IUPAC name is tert-butyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
• PubChem CID: 166152107
• Molecular Formula: C53H62ClN7O9
• Molecular Weight: 976.57 g/mol
• Exact Mass: 975.43
• IUPAC Name: tert-butyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
• SMILES: Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4c3CCCC4)c(C(=O)OC(C)(C)C)n(CCN3CCN(C(=O)COc4cccc5c4C(O)N(C4CCC(=O)NC4=O)C5=O)CC3)c12
• InChI: InChI=1S/C53H62ClN7O9/c1-31-44(32(2)57(6)56-31)46-38(54)20-19-36-35(16-11-29-68-40-17-9-13-33-12-7-8-14-34(33)40)48(52(67)70-53(3,4)5)60(47(36)46)28-25-58-23-26-59(27-24-58)43(63)30-69-41-18-10-15-37-45(41)51(66)61(50(37)65)39-21-22-42(62)55-49(39)64/h9-10,13,15,17-20,39,51,66H,7-8,11-12,14,16,21-30H2,1-6H3,(H,55,62,64)
• InChIKey: USGJNEIVYCOXAW-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 177.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.57
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The IUPAC name of tert-butyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (CID 166152107) is tert-butyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.

What is the SMILES notation for tert-butyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The canonical SMILES for tert-butyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4c3CCCC4)c(C(=O)OC(C)(C)C)n(CCN3CCN(C(=O)COc4cccc5c4C(O)N(C4CCC(=O)NC4=O)C5=O)CC3)c12.

What is the InChIKey of tert-butyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The InChIKey is USGJNEIVYCOXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62ClN7O9/c1-31-44(32(2)57(6)56-31)46-38(54)20-19-36-35(16-11-29-68-40-17-9-13-33-12-7-8-14-34(33)40)48(52(67)70-53(3,4)5)60(47(36)46)28-25-58-23-26-59(27-24-58)43(63)30-69-41-18-10-15-37-45(41)51(66)61(50(37)65)39-21-22-42(62)55-49(39)64/h9-10,13,15,17-20,39,51,66H,7-8,11-12,14,16,21-30H2,1-6H3,(H,55,62,64).

What are the key properties of tert-butyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

tert-butyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate has a molecular weight of 976.57 g/mol, XLogP of 6.63, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-chloro-1-[2-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-4-yl]oxy]acetyl]piperazin-1-yl]ethyl]-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is sourced from PubChem (CID 166152107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).