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

C35H51N5O4Si — CID 148750864

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

tert-butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate (PubChem CID 148750864) has the molecular formula C35H51N5O4Si and a molecular weight of 633.91 g/mol. Its IUPAC name is tert-butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(4,4-dimethylcyclohexen-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-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate
• PubChem CID: 148750864
• Molecular Formula: C35H51N5O4Si
• Molecular Weight: 633.91 g/mol
• Exact Mass: 633.37
• IUPAC Name: tert-butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate
• SMILES: CC1(C)CC=C(c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)ccc2CC(=O)c2nc(C#N)cn2COCC[Si](C)(C)C)CC1
• InChI: InChI=1S/C35H51N5O4Si/c1-34(2,3)44-33(42)39-17-13-25(14-18-39)29-10-9-27(31(38-29)26-11-15-35(4,5)16-12-26)21-30(41)32-37-28(22-36)23-40(32)24-43-19-20-45(6,7)8/h9-11,23,25H,12-21,24H2,1-8H3
• InChIKey: OERAZHQLQCFKJD-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 110.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.91
LogP ≤ 5	7.60
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-(4,4-dimethylcyclohexen-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-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate (CID 148750864) is tert-butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(4,4-dimethylcyclohexen-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-(4,4-dimethylcyclohexen-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-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate is CC1(C)CC=C(c2nc(C3CCN(C(=O)OC(C)(C)C)CC3)ccc2CC(=O)c2nc(C#N)cn2COCC[Si](C)(C)C)CC1.

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

The InChIKey is OERAZHQLQCFKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N5O4Si/c1-34(2,3)44-33(42)39-17-13-25(14-18-39)29-10-9-27(31(38-29)26-11-15-35(4,5)16-12-26)21-30(41)32-37-28(22-36)23-40(32)24-43-19-20-45(6,7)8/h9-11,23,25H,12-21,24H2,1-8H3.

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

tert-butyl 4-[5-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate has a molecular weight of 633.91 g/mol, XLogP of 7.60, 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-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 148750864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).