4-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)-4,5-dihydroimidazole-2-carboxamide

C31H47N5O3Si — CID 71021207

IUPAC4-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)-4,5-dihydroimidazole-2-carboxamide
SMILESCC1(C)CC(c2ccc(NC(=O)C3=NC(C#N)CN3COCC[Si](C)(C)C)c(C3=CCCCC3)n2)CC(C)(C)O1
InChIInChI=1S/C31H47N5O3Si/c1-30(2)17-23(18-31(3,4)39-30)25-13-14-26(27(34-25)22-11-9-8-10-12-22)35-29(37)28-33-24(19-32)20-36(28)21-38-15-16-40(5,6)7/h11,13-14,23-24H,8-10,12,15-18,20-21H2,1-7H3,(H,35,37)
InChIKeyWHIHQFNOMYPUGR-UHFFFAOYSA-N
MW565.84 g/mol
LogP6.35
Rot. Bonds9

About 4-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)-4,5-dihydroimidazole-2-carboxamide

4-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)-4,5-dihydroimidazole-2-carboxamide (PubChem CID 71021207) has the molecular formula C31H47N5O3Si and a molecular weight of 565.84 g/mol. Its IUPAC name is 4-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)-4,5-dihydroimidazole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)-4,5-dihydroimidazole-2-carboxamide
PubChem CID71021207
Molecular FormulaC31H47N5O3Si
Molecular Weight565.84 g/mol
Exact Mass565.34
IUPAC Name4-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)-4,5-dihydroimidazole-2-carboxamide
SMILESCC1(C)CC(c2ccc(NC(=O)C3=NC(C#N)CN3COCC[Si](C)(C)C)c(C3=CCCCC3)n2)CC(C)(C)O1
InChIInChI=1S/C31H47N5O3Si/c1-30(2)17-23(18-31(3,4)39-30)25-13-14-26(27(34-25)22-11-9-8-10-12-22)35-29(37)28-33-24(19-32)20-36(28)21-38-15-16-40(5,6)7/h11,13-14,23-24H,8-10,12,15-18,20-21H2,1-7H3,(H,35,37)
InChIKeyWHIHQFNOMYPUGR-UHFFFAOYSA-N
XLogP6.35
TPSA99.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.84
LogP ≤ 56.35
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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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)-4,5-dihydroimidazole-2-carboxamide?
The IUPAC name of 4-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)-4,5-dihydroimidazole-2-carboxamide (CID 71021207) is 4-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)-4,5-dihydroimidazole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)-4,5-dihydroimidazole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)-4,5-dihydroimidazole-2-carboxamide is CC1(C)CC(c2ccc(NC(=O)C3=NC(C#N)CN3COCC[Si](C)(C)C)c(C3=CCCCC3)n2)CC(C)(C)O1.
What is the InChIKey of 4-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)-4,5-dihydroimidazole-2-carboxamide?
The InChIKey is WHIHQFNOMYPUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N5O3Si/c1-30(2)17-23(18-31(3,4)39-30)25-13-14-26(27(34-25)22-11-9-8-10-12-22)35-29(37)28-33-24(19-32)20-36(28)21-38-15-16-40(5,6)7/h11,13-14,23-24H,8-10,12,15-18,20-21H2,1-7H3,(H,35,37).
What are the key properties of 4-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)-4,5-dihydroimidazole-2-carboxamide?
4-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)-4,5-dihydroimidazole-2-carboxamide has a molecular weight of 565.84 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(cyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1-(2-trimethylsilylethoxymethyl)-4,5-dihydroimidazole-2-carboxamide is sourced from PubChem (CID 71021207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).