tert-butyl (3R)-3-[[5-[2-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate

C45H41ClN6O4 — CID 169208590

About tert-butyl (3R)-3-[[5-[2-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[[5-[2-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 169208590) has the molecular formula C45H41ClN6O4 and a molecular weight of 765.31 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-[2-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[5-[2-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 169208590
• Molecular Formula: C45H41ClN6O4
• Molecular Weight: 765.31 g/mol
• Exact Mass: 764.29
• IUPAC Name: tert-butyl (3R)-3-[[5-[2-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(-c4cc(-c5ncon5)ccc4Cl)cc23)C1
• InChI: InChI=1S/C45H41ClN6O4/c1-44(2,3)56-43(54)51-25-13-14-32(28-51)42(53)48-41-37-26-30(36-27-31(21-23-38(36)46)40-47-29-55-50-40)22-24-39(37)52(49-41)45(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35/h4-12,15-24,26-27,29,32H,13-14,25,28H2,1-3H3,(H,48,49,53)/t32-/m1/s1
• InChIKey: QWCKYQZTJRNVPK-JGCGQSQUSA-N
• XLogP: 9.83
• TPSA: 115.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.31
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-[2-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[[5-[2-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate (CID 169208590) is tert-butyl (3R)-3-[[5-[2-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[[5-[2-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[[5-[2-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)Nc2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(-c4cc(-c5ncon5)ccc4Cl)cc23)C1.

What is the InChIKey of tert-butyl (3R)-3-[[5-[2-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is QWCKYQZTJRNVPK-JGCGQSQUSA-N. The full InChI is InChI=1S/C45H41ClN6O4/c1-44(2,3)56-43(54)51-25-13-14-32(28-51)42(53)48-41-37-26-30(36-27-31(21-23-38(36)46)40-47-29-55-50-40)22-24-39(37)52(49-41)45(33-15-7-4-8-16-33,34-17-9-5-10-18-34)35-19-11-6-12-20-35/h4-12,15-24,26-27,29,32H,13-14,25,28H2,1-3H3,(H,48,49,53)/t32-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[[5-[2-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate?

tert-butyl (3R)-3-[[5-[2-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 765.31 g/mol, XLogP of 9.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[5-[2-chloro-5-(1,2,4-oxadiazol-3-yl)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 169208590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).