tert-butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(cyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate

C33H47N5O4Si — CID 160992227

About tert-butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(cyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(cyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate (PubChem CID 160992227) has the molecular formula C33H47N5O4Si and a molecular weight of 605.86 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(cyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(cyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate
• PubChem CID: 160992227
• Molecular Formula: C33H47N5O4Si
• Molecular Weight: 605.86 g/mol
• Exact Mass: 605.34
• IUPAC Name: tert-butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(cyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2ccc(CC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3=CCCCC3)n2)CC1
• InChI: InChI=1S/C33H47N5O4Si/c1-33(2,3)42-32(40)37-16-14-24(15-17-37)28-13-12-26(30(36-28)25-10-8-7-9-11-25)20-29(39)31-35-27(21-34)22-38(31)23-41-18-19-43(4,5)6/h10,12-13,22,24H,7-9,11,14-20,23H2,1-6H3
• InChIKey: TUTZHFYDDNQKEM-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 110.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.86
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
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-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(cyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(cyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate (CID 160992227) is tert-butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(cyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(cyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(cyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(CC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3=CCCCC3)n2)CC1.

What is the InChIKey of tert-butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(cyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate?

The InChIKey is TUTZHFYDDNQKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N5O4Si/c1-33(2,3)42-32(40)37-16-14-24(15-17-37)28-13-12-26(30(36-28)25-10-8-7-9-11-25)20-29(39)31-35-27(21-34)22-38(31)23-41-18-19-43(4,5)6/h10,12-13,22,24H,7-9,11,14-20,23H2,1-6H3.

What are the key properties of tert-butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(cyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate?

tert-butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(cyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate has a molecular weight of 605.86 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(cyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 160992227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).