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

C54H60ClFN10O7 — CID 166152361

IUPACtert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
SMILESCc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)OC(C)(C)C)n(CCN3CCN(C(=O)Cn4c(C)nc5c(C(=O)NC6CCC(=O)NC6=O)cc(N)cc54)CC3)c12
InChIInChI=1S/C54H60ClFN10O7/c1-30-46(31(2)62(7)61-30)47-40(55)16-15-38-37(11-9-25-72-43-12-8-10-33-26-34(56)13-14-36(33)43)50(53(71)73-54(4,5)6)65(49(38)47)24-21-63-19-22-64(23-20-63)45(68)29-66-32(3)58-48-39(27-35(57)28-42(48)66)51(69)59-41-17-18-44(67)60-52(41)70/h8,10,12-16,26-28,41H,9,11,17-25,29,57H2,1-7H3,(H,59,69)(H,60,67,70)
InChIKeyDZGWFJXVCQBOIA-UHFFFAOYSA-N
MW1015.59 g/mol
LogP7.19
Rot. Bonds14

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

tert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (PubChem CID 166152361) has the molecular formula C54H60ClFN10O7 and a molecular weight of 1015.59 g/mol. Its IUPAC name is tert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
PubChem CID166152361
Molecular FormulaC54H60ClFN10O7
Molecular Weight1015.59 g/mol
Exact Mass1014.43
IUPAC Nametert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
SMILESCc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)OC(C)(C)C)n(CCN3CCN(C(=O)Cn4c(C)nc5c(C(=O)NC6CCC(=O)NC6=O)cc(N)cc54)CC3)c12
InChIInChI=1S/C54H60ClFN10O7/c1-30-46(31(2)62(7)61-30)47-40(55)16-15-38-37(11-9-25-72-43-12-8-10-33-26-34(56)13-14-36(33)43)50(53(71)73-54(4,5)6)65(49(38)47)24-21-63-19-22-64(23-20-63)45(68)29-66-32(3)58-48-39(27-35(57)28-42(48)66)51(69)59-41-17-18-44(67)60-52(41)70/h8,10,12-16,26-28,41H,9,11,17-25,29,57H2,1-7H3,(H,59,69)(H,60,67,70)
InChIKeyDZGWFJXVCQBOIA-UHFFFAOYSA-N
XLogP7.19
TPSA200.94 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.59
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?
The IUPAC name of tert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate (CID 166152361) is tert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-6-chloro-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 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?
The canonical SMILES for tert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is Cc1nn(C)c(C)c1-c1c(Cl)ccc2c(CCCOc3cccc4cc(F)ccc34)c(C(=O)OC(C)(C)C)n(CCN3CCN(C(=O)Cn4c(C)nc5c(C(=O)NC6CCC(=O)NC6=O)cc(N)cc54)CC3)c12.
What is the InChIKey of tert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?
The InChIKey is DZGWFJXVCQBOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60ClFN10O7/c1-30-46(31(2)62(7)61-30)47-40(55)16-15-38-37(11-9-25-72-43-12-8-10-33-26-34(56)13-14-36(33)43)50(53(71)73-54(4,5)6)65(49(38)47)24-21-63-19-22-64(23-20-63)45(68)29-66-32(3)58-48-39(27-35(57)28-42(48)66)51(69)59-41-17-18-44(67)60-52(41)70/h8,10,12-16,26-28,41H,9,11,17-25,29,57H2,1-7H3,(H,59,69)(H,60,67,70).
What are the key properties of tert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate?
tert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate has a molecular weight of 1015.59 g/mol, XLogP of 7.19, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-[4-[2-[6-amino-4-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-methylbenzimidazol-1-yl]acetyl]piperazin-1-yl]ethyl]-6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate is sourced from PubChem (CID 166152361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).