tert-butyl 4-[1-[2-[[6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate

C33H47N7O3Si — CID 157362018

About tert-butyl 4-[1-[2-[[6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[1-[2-[[6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate (PubChem CID 157362018) has the molecular formula C33H47N7O3Si and a molecular weight of 617.87 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-[[6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[2-[[6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate
• PubChem CID: 157362018
• Molecular Formula: C33H47N7O3Si
• Molecular Weight: 617.87 g/mol
• Exact Mass: 617.35
• IUPAC Name: tert-butyl 4-[1-[2-[[6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate
• SMILES: CC(c1ccnc(Cc2nc3ccc(-c4cnn(COCC[Si](C)(C)C)c4)cc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C33H47N7O3Si/c1-24(38-12-14-39(15-13-38)32(41)43-33(2,3)4)25-10-11-34-28(18-25)20-31-36-29-9-8-26(19-30(29)37-31)27-21-35-40(22-27)23-42-16-17-44(5,6)7/h8-11,18-19,21-22,24H,12-17,20,23H2,1-7H3,(H,36,37)
• InChIKey: BITCJGVSPAWKGO-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 101.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.87
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-[[6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[2-[[6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate (CID 157362018) is tert-butyl 4-[1-[2-[[6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[2-[[6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[2-[[6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate is CC(c1ccnc(Cc2nc3ccc(-c4cnn(COCC[Si](C)(C)C)c4)cc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[1-[2-[[6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate?

The InChIKey is BITCJGVSPAWKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N7O3Si/c1-24(38-12-14-39(15-13-38)32(41)43-33(2,3)4)25-10-11-34-28(18-25)20-31-36-29-9-8-26(19-30(29)37-31)27-21-35-40(22-27)23-42-16-17-44(5,6)7/h8-11,18-19,21-22,24H,12-17,20,23H2,1-7H3,(H,36,37).

What are the key properties of tert-butyl 4-[1-[2-[[6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[1-[2-[[6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate has a molecular weight of 617.87 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[2-[[6-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 157362018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).