2-[2-[2-(cyclohexen-1-yl)-4-[1-(4-hydroxybutanoyl)piperidin-4-yl]phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile

C33H46N4O4Si — CID 148905535

IUPAC2-[2-[2-(cyclohexen-1-yl)-4-[1-(4-hydroxybutanoyl)piperidin-4-yl]phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
SMILESC[Si](C)(C)CCOCn1cc(C#N)nc1C(=O)Cc1ccc(C2CCN(C(=O)CCCO)CC2)cc1C1=CCCCC1
InChIInChI=1S/C33H46N4O4Si/c1-42(2,3)19-18-41-24-37-23-29(22-34)35-33(37)31(39)21-28-12-11-27(20-30(28)26-8-5-4-6-9-26)25-13-15-36(16-14-25)32(40)10-7-17-38/h8,11-12,20,23,25,38H,4-7,9-10,13-19,21,24H2,1-3H3
InChIKeyPHPPMXQWTWKLRC-UHFFFAOYSA-N
MW590.84 g/mol
LogP5.93
Rot. Bonds13

About 2-[2-[2-(cyclohexen-1-yl)-4-[1-(4-hydroxybutanoyl)piperidin-4-yl]phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile

2-[2-[2-(cyclohexen-1-yl)-4-[1-(4-hydroxybutanoyl)piperidin-4-yl]phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile (PubChem CID 148905535) has the molecular formula C33H46N4O4Si and a molecular weight of 590.84 g/mol. Its IUPAC name is 2-[2-[2-(cyclohexen-1-yl)-4-[1-(4-hydroxybutanoyl)piperidin-4-yl]phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(cyclohexen-1-yl)-4-[1-(4-hydroxybutanoyl)piperidin-4-yl]phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
PubChem CID148905535
Molecular FormulaC33H46N4O4Si
Molecular Weight590.84 g/mol
Exact Mass590.33
IUPAC Name2-[2-[2-(cyclohexen-1-yl)-4-[1-(4-hydroxybutanoyl)piperidin-4-yl]phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
SMILESC[Si](C)(C)CCOCn1cc(C#N)nc1C(=O)Cc1ccc(C2CCN(C(=O)CCCO)CC2)cc1C1=CCCCC1
InChIInChI=1S/C33H46N4O4Si/c1-42(2,3)19-18-41-24-37-23-29(22-34)35-33(37)31(39)21-28-12-11-27(20-30(28)26-8-5-4-6-9-26)25-13-15-36(16-14-25)32(40)10-7-17-38/h8,11-12,20,23,25,38H,4-7,9-10,13-19,21,24H2,1-3H3
InChIKeyPHPPMXQWTWKLRC-UHFFFAOYSA-N
XLogP5.93
TPSA108.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.84
LogP ≤ 55.93
H-Bond Donors ≤ 51
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

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
4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetaldehyde
CID 158666624
2-[2-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 149322326
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
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
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
4-cyano-N-[2-(cyclohexen-1-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide
CID 58754861
2-[2-[4-[1-(2-aminoacetyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 159694812
4-hydroxy-1-[4-(4-methoxyphenyl)piperidin-1-yl]butan-1-one
CID 110480304
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
methyl 2-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate
CID 154390346
1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 68505177

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-[1-(4-hydroxybutanoyl)piperidin-4-yl]phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile?
The IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-[1-(4-hydroxybutanoyl)piperidin-4-yl]phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile (CID 148905535) is 2-[2-[2-(cyclohexen-1-yl)-4-[1-(4-hydroxybutanoyl)piperidin-4-yl]phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile.
What is the SMILES notation for 2-[2-[2-(cyclohexen-1-yl)-4-[1-(4-hydroxybutanoyl)piperidin-4-yl]phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile?
The canonical SMILES for 2-[2-[2-(cyclohexen-1-yl)-4-[1-(4-hydroxybutanoyl)piperidin-4-yl]phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile is C[Si](C)(C)CCOCn1cc(C#N)nc1C(=O)Cc1ccc(C2CCN(C(=O)CCCO)CC2)cc1C1=CCCCC1.
What is the InChIKey of 2-[2-[2-(cyclohexen-1-yl)-4-[1-(4-hydroxybutanoyl)piperidin-4-yl]phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile?
The InChIKey is PHPPMXQWTWKLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N4O4Si/c1-42(2,3)19-18-41-24-37-23-29(22-34)35-33(37)31(39)21-28-12-11-27(20-30(28)26-8-5-4-6-9-26)25-13-15-36(16-14-25)32(40)10-7-17-38/h8,11-12,20,23,25,38H,4-7,9-10,13-19,21,24H2,1-3H3.
What are the key properties of 2-[2-[2-(cyclohexen-1-yl)-4-[1-(4-hydroxybutanoyl)piperidin-4-yl]phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile?
2-[2-[2-(cyclohexen-1-yl)-4-[1-(4-hydroxybutanoyl)piperidin-4-yl]phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile has a molecular weight of 590.84 g/mol, XLogP of 5.93, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(cyclohexen-1-yl)-4-[1-(4-hydroxybutanoyl)piperidin-4-yl]phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile is sourced from PubChem (CID 148905535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).