2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile

C28H37N5O3Si — CID 58386987

IUPAC2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
SMILESC[Si](C)(C)CCOCn1cc(C#N)nc1C(=O)Cc1ccc(C2CNC(=O)NC2)cc1C1=CCCCC1
InChIInChI=1S/C28H37N5O3Si/c1-37(2,3)12-11-36-19-33-18-24(15-29)32-27(33)26(34)14-22-10-9-21(23-16-30-28(35)31-17-23)13-25(22)20-7-5-4-6-8-20/h7,9-10,13,18,23H,4-6,8,11-12,14,16-17,19H2,1-3H3,(H2,30,31,35)
InChIKeyQJWHVQUVPLRSFH-UHFFFAOYSA-N
MW519.72 g/mol
LogP4.85
Rot. Bonds10

About 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile

2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile (PubChem CID 58386987) has the molecular formula C28H37N5O3Si and a molecular weight of 519.72 g/mol. Its IUPAC name is 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
PubChem CID58386987
Molecular FormulaC28H37N5O3Si
Molecular Weight519.72 g/mol
Exact Mass519.27
IUPAC Name2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
SMILESC[Si](C)(C)CCOCn1cc(C#N)nc1C(=O)Cc1ccc(C2CNC(=O)NC2)cc1C1=CCCCC1
InChIInChI=1S/C28H37N5O3Si/c1-37(2,3)12-11-36-19-33-18-24(15-29)32-27(33)26(34)14-22-10-9-21(23-16-30-28(35)31-17-23)13-25(22)20-7-5-4-6-8-20/h7,9-10,13,18,23H,4-6,8,11-12,14,16-17,19H2,1-3H3,(H2,30,31,35)
InChIKeyQJWHVQUVPLRSFH-UHFFFAOYSA-N
XLogP4.85
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.72
LogP ≤ 54.85
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile?
The IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile (CID 58386987) is 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile.
What is the SMILES notation for 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile?
The canonical SMILES for 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile is C[Si](C)(C)CCOCn1cc(C#N)nc1C(=O)Cc1ccc(C2CNC(=O)NC2)cc1C1=CCCCC1.
What is the InChIKey of 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile?
The InChIKey is QJWHVQUVPLRSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3Si/c1-37(2,3)12-11-36-19-33-18-24(15-29)32-27(33)26(34)14-22-10-9-21(23-16-30-28(35)31-17-23)13-25(22)20-7-5-4-6-8-20/h7,9-10,13,18,23H,4-6,8,11-12,14,16-17,19H2,1-3H3,(H2,30,31,35).
What are the key properties of 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile?
2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile has a molecular weight of 519.72 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile is sourced from PubChem (CID 58386987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).