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

C31H43N5O3Si — CID 58386997

About 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

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 (PubChem CID 58386997) has the molecular formula C31H43N5O3Si and a molecular weight of 561.80 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58386997
• Molecular Formula: C31H43N5O3Si
• Molecular Weight: 561.80 g/mol
• Exact Mass: 561.31
• IUPAC Name: 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
• SMILES: CN1CC(c2ccc(CC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3=CCCCCC3)c2)CN(C)C1=O
• InChI: InChI=1S/C31H43N5O3Si/c1-34-19-26(20-35(2)31(34)38)24-12-13-25(28(16-24)23-10-8-6-7-9-11-23)17-29(37)30-33-27(18-32)21-36(30)22-39-14-15-40(3,4)5/h10,12-13,16,21,26H,6-9,11,14-15,17,19-20,22H2,1-5H3
• InChIKey: BZCQKPFRFMKDEV-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 91.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.80
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN1CC(c2ccc(CC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3=CCCCCC3)c2)CN(C)C1=O.

What is the InChIKey of 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?

The InChIKey is BZCQKPFRFMKDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N5O3Si/c1-34-19-26(20-35(2)31(34)38)24-12-13-25(28(16-24)23-10-8-6-7-9-11-23)17-29(37)30-33-27(18-32)21-36(30)22-39-14-15-40(3,4)5/h10,12-13,16,21,26H,6-9,11,14-15,17,19-20,22H2,1-5H3.

What are the key properties of 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?

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 has a molecular weight of 561.80 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 58386997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).