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

C30H41N5O3Si — CID 58386986

IUPAC2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
SMILESCN1CC(c2ccc(CC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3=CCCCC3)c2)CN(C)C1=O
InChIInChI=1S/C30H41N5O3Si/c1-33-18-25(19-34(2)30(33)37)23-11-12-24(27(15-23)22-9-7-6-8-10-22)16-28(36)29-32-26(17-31)20-35(29)21-38-13-14-39(3,4)5/h9,11-12,15,20,25H,6-8,10,13-14,16,18-19,21H2,1-5H3
InChIKeyXGEWSKFXMYIWQP-UHFFFAOYSA-N
MW547.78 g/mol
LogP5.53
Rot. Bonds10

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

2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile (PubChem CID 58386986) has the molecular formula C30H41N5O3Si and a molecular weight of 547.78 g/mol. Its IUPAC name is 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dimethyl-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-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
PubChem CID58386986
Molecular FormulaC30H41N5O3Si
Molecular Weight547.78 g/mol
Exact Mass547.30
IUPAC Name2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
SMILESCN1CC(c2ccc(CC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3=CCCCC3)c2)CN(C)C1=O
InChIInChI=1S/C30H41N5O3Si/c1-33-18-25(19-34(2)30(33)37)23-11-12-24(27(15-23)22-9-7-6-8-10-22)16-28(36)29-32-26(17-31)20-35(29)21-38-13-14-39(3,4)5/h9,11-12,15,20,25H,6-8,10,13-14,16,18-19,21H2,1-5H3
InChIKeyXGEWSKFXMYIWQP-UHFFFAOYSA-N
XLogP5.53
TPSA91.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.78
LogP ≤ 55.53
H-Bond Donors ≤ 50
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 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dimethyl-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-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile (CID 58386986) is 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dimethyl-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-(1,3-dimethyl-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-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile is CN1CC(c2ccc(CC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3=CCCCC3)c2)CN(C)C1=O.
What is the InChIKey of 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile?
The InChIKey is XGEWSKFXMYIWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O3Si/c1-33-18-25(19-34(2)30(33)37)23-11-12-24(27(15-23)22-9-7-6-8-10-22)16-28(36)29-32-26(17-31)20-35(29)21-38-13-14-39(3,4)5/h9,11-12,15,20,25H,6-8,10,13-14,16,18-19,21H2,1-5H3.
What are the key properties of 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile?
2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile has a molecular weight of 547.78 g/mol, XLogP of 5.53, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile is sourced from PubChem (CID 58386986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).