tert-butyl 4-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate

C34H48N4O4Si — CID 160559957

IUPACtert-butyl 4-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(CC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3=CCCCC3)c2)CC1
InChIInChI=1S/C34H48N4O4Si/c1-34(2,3)42-33(40)37-16-14-25(15-17-37)27-12-13-28(30(20-27)26-10-8-7-9-11-26)21-31(39)32-36-29(22-35)23-38(32)24-41-18-19-43(4,5)6/h10,12-13,20,23,25H,7-9,11,14-19,21,24H2,1-6H3
InChIKeyLCUNBPKPESAWPT-UHFFFAOYSA-N
MW604.87 g/mol
LogP7.56
Rot. Bonds10

About tert-butyl 4-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate (PubChem CID 160559957) has the molecular formula C34H48N4O4Si and a molecular weight of 604.87 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate
PubChem CID160559957
Molecular FormulaC34H48N4O4Si
Molecular Weight604.87 g/mol
Exact Mass604.34
IUPAC Nametert-butyl 4-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(CC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3=CCCCC3)c2)CC1
InChIInChI=1S/C34H48N4O4Si/c1-34(2,3)42-33(40)37-16-14-25(15-17-37)27-12-13-28(30(20-27)26-10-8-7-9-11-26)21-31(39)32-36-29(22-35)23-38(32)24-41-18-19-43(4,5)6/h10,12-13,20,23,25H,7-9,11,14-19,21,24H2,1-6H3
InChIKeyLCUNBPKPESAWPT-UHFFFAOYSA-N
XLogP7.56
TPSA97.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.87
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
2-[2-[2-(cyclohexen-1-yl)-4-[1-(4-hydroxybutanoyl)piperidin-4-yl]phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
CID 148905535
2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
CID 58386997
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
tert-butyl 2-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate
CID 162690456
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
CID 58387020
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
CID 58386978
tert-butyl 4-[4-[[4-cyano-5-(2-trimethylsilylethoxymethyl)-1H-imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate
CID 90858212
tert-butyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(3,6-dihydro-2H-thiopyran-2-yl)phenyl]piperidine-1-carboxylate
CID 123602301
4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde
CID 158666624
tert-butyl 4-[4-amino-3-(cyclohepten-1-yl)phenyl]piperidine-1-carboxylate
CID 58694589
4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1-(2-methylsulfanylethoxymethyl)imidazole-2-carboxamide
CID 71199074

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate (CID 160559957) is tert-butyl 4-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(CC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3=CCCCC3)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate?
The InChIKey is LCUNBPKPESAWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N4O4Si/c1-34(2,3)42-33(40)37-16-14-25(15-17-37)27-12-13-28(30(20-27)26-10-8-7-9-11-26)21-31(39)32-36-29(22-35)23-38(32)24-41-18-19-43(4,5)6/h10,12-13,20,23,25H,7-9,11,14-19,21,24H2,1-6H3.
What are the key properties of tert-butyl 4-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 604.87 g/mol, XLogP of 7.56, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 160559957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).