tert-butyl 2-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate

C33H47N5O4Si — CID 162690456

About tert-butyl 2-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate

tert-butyl 2-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate (PubChem CID 162690456) has the molecular formula C33H47N5O4Si and a molecular weight of 605.86 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate
• PubChem CID: 162690456
• Molecular Formula: C33H47N5O4Si
• Molecular Weight: 605.86 g/mol
• Exact Mass: 605.34
• IUPAC Name: tert-butyl 2-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCCC1c1ccc(NC(=O)c2nc(C#N)cn2COCC[Si](C)(C)C)c(C2=CCCCC2)c1
• InChI: InChI=1S/C33H47N5O4Si/c1-33(2,3)42-32(40)38-17-11-10-14-29(38)25-15-16-28(27(20-25)24-12-8-7-9-13-24)36-31(39)30-35-26(21-34)22-37(30)23-41-18-19-43(4,5)6/h12,15-16,20,22,29H,7-11,13-14,17-19,23H2,1-6H3,(H,36,39)
• InChIKey: FQTBRUBLJGDYLZ-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 109.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.86
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate (CID 162690456) is tert-butyl 2-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1c1ccc(NC(=O)c2nc(C#N)cn2COCC[Si](C)(C)C)c(C2=CCCCC2)c1.

What is the InChIKey of tert-butyl 2-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate?

The InChIKey is FQTBRUBLJGDYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N5O4Si/c1-33(2,3)42-32(40)38-17-11-10-14-29(38)25-15-16-28(27(20-25)24-12-8-7-9-13-24)36-31(39)30-35-26(21-34)22-37(30)23-41-18-19-43(4,5)6/h12,15-16,20,22,29H,7-11,13-14,17-19,23H2,1-6H3,(H,36,39).

What are the key properties of tert-butyl 2-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate?

tert-butyl 2-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 605.86 g/mol, XLogP of 7.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 162690456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).