tert-butyl 4-[4-[[4-cyano-5-(2-trimethylsilylethoxymethyl)-1H-imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate

C33H47N5O4Si — CID 90858212

IUPACtert-butyl 4-[4-[[4-cyano-5-(2-trimethylsilylethoxymethyl)-1H-imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c(COCC[Si](C)(C)C)[nH]3)c(C3=CCCCC3)c2)CC1
InChIInChI=1S/C33H47N5O4Si/c1-33(2,3)42-32(40)38-16-14-23(15-17-38)25-12-13-27(26(20-25)24-10-8-7-9-11-24)37-31(39)30-35-28(21-34)29(36-30)22-41-18-19-43(4,5)6/h10,12-13,20,23H,7-9,11,14-19,22H2,1-6H3,(H,35,36)(H,37,39)
InChIKeyGLSVSGYTUFNYRE-UHFFFAOYSA-N
MW605.86 g/mol
LogP7.46
Rot. Bonds9

About tert-butyl 4-[4-[[4-cyano-5-(2-trimethylsilylethoxymethyl)-1H-imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-cyano-5-(2-trimethylsilylethoxymethyl)-1H-imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate (PubChem CID 90858212) has the molecular formula C33H47N5O4Si and a molecular weight of 605.86 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-cyano-5-(2-trimethylsilylethoxymethyl)-1H-imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-cyano-5-(2-trimethylsilylethoxymethyl)-1H-imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate
PubChem CID90858212
Molecular FormulaC33H47N5O4Si
Molecular Weight605.86 g/mol
Exact Mass605.34
IUPAC Nametert-butyl 4-[4-[[4-cyano-5-(2-trimethylsilylethoxymethyl)-1H-imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c(COCC[Si](C)(C)C)[nH]3)c(C3=CCCCC3)c2)CC1
InChIInChI=1S/C33H47N5O4Si/c1-33(2,3)42-32(40)38-16-14-23(15-17-38)25-12-13-27(26(20-25)24-10-8-7-9-11-24)37-31(39)30-35-28(21-34)29(36-30)22-41-18-19-43(4,5)6/h10,12-13,20,23H,7-9,11,14-19,22H2,1-6H3,(H,35,36)(H,37,39)
InChIKeyGLSVSGYTUFNYRE-UHFFFAOYSA-N
XLogP7.46
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.86
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[[4-cyano-5-(2-trimethylsilylethoxymethyl)-1H-imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
tert-butyl 2-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate
CID 162690456
4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde
CID 158666624
5-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 160858228
tert-butyl 4-[4-amino-3-(cyclohepten-1-yl)phenyl]piperidine-1-carboxylate
CID 58694589
5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 11634981
5-cyano-N-[2-(cyclohexen-1-yl)-4-(1-methoxypiperidin-4-yl)phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide
CID 89298027
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(3-morpholin-4-ylpropanoyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 11692059
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
5-cyano-N-[4-[2-(cyanoamino)-1,4,5,6-tetrahydropyrimidin-5-yl]-2-(cyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide;4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxylic acid
CID 160599718
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
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-[[4-cyano-5-(2-trimethylsilylethoxymethyl)-1H-imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-cyano-5-(2-trimethylsilylethoxymethyl)-1H-imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate (CID 90858212) is tert-butyl 4-[4-[[4-cyano-5-(2-trimethylsilylethoxymethyl)-1H-imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-cyano-5-(2-trimethylsilylethoxymethyl)-1H-imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-cyano-5-(2-trimethylsilylethoxymethyl)-1H-imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c(COCC[Si](C)(C)C)[nH]3)c(C3=CCCCC3)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-cyano-5-(2-trimethylsilylethoxymethyl)-1H-imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate?
The InChIKey is GLSVSGYTUFNYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N5O4Si/c1-33(2,3)42-32(40)38-16-14-23(15-17-38)25-12-13-27(26(20-25)24-10-8-7-9-11-24)37-31(39)30-35-28(21-34)29(36-30)22-41-18-19-43(4,5)6/h10,12-13,20,23H,7-9,11,14-19,22H2,1-6H3,(H,35,36)(H,37,39).
What are the key properties of tert-butyl 4-[4-[[4-cyano-5-(2-trimethylsilylethoxymethyl)-1H-imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-cyano-5-(2-trimethylsilylethoxymethyl)-1H-imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 605.86 g/mol, XLogP of 7.46, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-cyano-5-(2-trimethylsilylethoxymethyl)-1H-imidazole-2-carbonyl]amino]-3-(cyclohexen-1-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 90858212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).