2-[2-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile

C30H38N4O4Si — CID 58386973

IUPAC2-[2-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
SMILESCN1C(=O)CC(c2ccc(CC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3=CCCCC3)c2)CC1=O
InChIInChI=1S/C30H38N4O4Si/c1-33-28(36)16-24(17-29(33)37)22-10-11-23(26(14-22)21-8-6-5-7-9-21)15-27(35)30-32-25(18-31)19-34(30)20-38-12-13-39(2,3)4/h8,10-11,14,19,24H,5-7,9,12-13,15-17,20H2,1-4H3
InChIKeyDJXGVVVLYFGRQY-UHFFFAOYSA-N
MW546.74 g/mol
LogP5.31
Rot. Bonds10

About 2-[2-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile

2-[2-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile (PubChem CID 58386973) has the molecular formula C30H38N4O4Si and a molecular weight of 546.74 g/mol. Its IUPAC name is 2-[2-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
PubChem CID58386973
Molecular FormulaC30H38N4O4Si
Molecular Weight546.74 g/mol
Exact Mass546.27
IUPAC Name2-[2-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
SMILESCN1C(=O)CC(c2ccc(CC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3=CCCCC3)c2)CC1=O
InChIInChI=1S/C30H38N4O4Si/c1-33-28(36)16-24(17-29(33)37)22-10-11-23(26(14-22)21-8-6-5-7-9-21)15-27(35)30-32-25(18-31)19-34(30)20-38-12-13-39(2,3)4/h8,10-11,14,19,24H,5-7,9,12-13,15-17,20H2,1-4H3
InChIKeyDJXGVVVLYFGRQY-UHFFFAOYSA-N
XLogP5.31
TPSA105.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.74
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile?
The IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile (CID 58386973) is 2-[2-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile.
What is the SMILES notation for 2-[2-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile?
The canonical SMILES for 2-[2-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile is CN1C(=O)CC(c2ccc(CC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3=CCCCC3)c2)CC1=O.
What is the InChIKey of 2-[2-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile?
The InChIKey is DJXGVVVLYFGRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O4Si/c1-33-28(36)16-24(17-29(33)37)22-10-11-23(26(14-22)21-8-6-5-7-9-21)15-27(35)30-32-25(18-31)19-34(30)20-38-12-13-39(2,3)4/h8,10-11,14,19,24H,5-7,9,12-13,15-17,20H2,1-4H3.
What are the key properties of 2-[2-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile?
2-[2-[2-(cyclohexen-1-yl)-4-(1-methyl-2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile has a molecular weight of 546.74 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 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-methyl-2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile is sourced from PubChem (CID 58386973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).