tert-butyl 6-chloro-1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-7-carbonyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate

C54H57ClFN7O6 — CID 166151764

About tert-butyl 6-chloro-1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-7-carbonyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate

tert-butyl 6-chloro-1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-7-carbonyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (PubChem CID 166151764) has the molecular formula C54H57ClFN7O6 and a molecular weight of 954.54 g/mol. Its IUPAC name is tert-butyl 6-chloro-1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-7-carbonyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-chloro-1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-7-carbonyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
• PubChem CID: 166151764
• Molecular Formula: C54H57ClFN7O6
• Molecular Weight: 954.54 g/mol
• Exact Mass: 953.40
• IUPAC Name: tert-butyl 6-chloro-1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-7-carbonyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
• SMILES: Cc1nc2cc(C(=O)N3CCN(CCn4c(C(=O)OC(C)(C)C)c(CCCOc5cccc6cc(F)ccc56)c5ccc(Cl)c(-c6c(C)nn(C)c6C)c54)CC3)ccc2cc1C1CCC(=O)NC1=O
• InChI: InChI=1S/C54H57ClFN7O6/c1-31-42(41-18-20-46(64)58-51(41)65)29-35-13-14-36(30-44(35)57-31)52(66)62-24-21-61(22-25-62)23-26-63-49-40(17-19-43(55)48(49)47-32(2)59-60(7)33(47)3)39(50(63)53(67)69-54(4,5)6)11-9-27-68-45-12-8-10-34-28-37(56)15-16-38(34)45/h8,10,12-17,19,28-30,41H,9,11,18,20-27H2,1-7H3,(H,58,64,65)
• InChIKey: SJDMRRQFFWWVLM-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 140.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.54
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-7-carbonyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The IUPAC name of tert-butyl 6-chloro-1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-7-carbonyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (CID 166151764) is tert-butyl 6-chloro-1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-7-carbonyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.

What is the SMILES notation for tert-butyl 6-chloro-1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-7-carbonyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The canonical SMILES for tert-butyl 6-chloro-1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-7-carbonyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is Cc1nc2cc(C(=O)N3CCN(CCn4c(C(=O)OC(C)(C)C)c(CCCOc5cccc6cc(F)ccc56)c5ccc(Cl)c(-c6c(C)nn(C)c6C)c54)CC3)ccc2cc1C1CCC(=O)NC1=O.

What is the InChIKey of tert-butyl 6-chloro-1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-7-carbonyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

The InChIKey is SJDMRRQFFWWVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H57ClFN7O6/c1-31-42(41-18-20-46(64)58-51(41)65)29-35-13-14-36(30-44(35)57-31)52(66)62-24-21-61(22-25-62)23-26-63-49-40(17-19-43(55)48(49)47-32(2)59-60(7)33(47)3)39(50(63)53(67)69-54(4,5)6)11-9-27-68-45-12-8-10-34-28-37(56)15-16-38(34)45/h8,10,12-17,19,28-30,41H,9,11,18,20-27H2,1-7H3,(H,58,64,65).

What are the key properties of tert-butyl 6-chloro-1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-7-carbonyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?

tert-butyl 6-chloro-1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-7-carbonyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate has a molecular weight of 954.54 g/mol, XLogP of 9.41, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-chloro-1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-2-methylquinoline-7-carbonyl]piperazin-1-yl]ethyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is sourced from PubChem (CID 166151764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).