methyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate

C32H44N4O5Si — CID 58994985

IUPACmethyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate
SMILESCOC(=O)C1(c2ccc(NC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3=CCC(C)(C)CC3)c2)CCOCC1
InChIInChI=1S/C32H44N4O5Si/c1-31(2)11-9-23(10-12-31)26-19-24(32(30(38)39-3)13-15-40-16-14-32)7-8-27(26)35-29(37)28-34-25(20-33)21-36(28)22-41-17-18-42(4,5)6/h7-9,19,21H,10-18,22H2,1-6H3,(H,35,37)
InChIKeyCODILCQCHLVDLG-UHFFFAOYSA-N
MW592.81 g/mol
LogP6.13
Rot. Bonds10

About methyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate

methyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate (PubChem CID 58994985) has the molecular formula C32H44N4O5Si and a molecular weight of 592.81 g/mol. Its IUPAC name is methyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate
PubChem CID58994985
Molecular FormulaC32H44N4O5Si
Molecular Weight592.81 g/mol
Exact Mass592.31
IUPAC Namemethyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate
SMILESCOC(=O)C1(c2ccc(NC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3=CCC(C)(C)CC3)c2)CCOCC1
InChIInChI=1S/C32H44N4O5Si/c1-31(2)11-9-23(10-12-31)26-19-24(32(30(38)39-3)13-15-40-16-14-32)7-8-27(26)35-29(37)28-34-25(20-33)21-36(28)22-41-17-18-42(4,5)6/h7-9,19,21H,10-18,22H2,1-6H3,(H,35,37)
InChIKeyCODILCQCHLVDLG-UHFFFAOYSA-N
XLogP6.13
TPSA115.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.81
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate?
The IUPAC name of methyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate (CID 58994985) is methyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate.
What is the SMILES notation for methyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate?
The canonical SMILES for methyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate is COC(=O)C1(c2ccc(NC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3=CCC(C)(C)CC3)c2)CCOCC1.
What is the InChIKey of methyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate?
The InChIKey is CODILCQCHLVDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O5Si/c1-31(2)11-9-23(10-12-31)26-19-24(32(30(38)39-3)13-15-40-16-14-32)7-8-27(26)35-29(37)28-34-25(20-33)21-36(28)22-41-17-18-42(4,5)6/h7-9,19,21H,10-18,22H2,1-6H3,(H,35,37).
What are the key properties of methyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate?
methyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate has a molecular weight of 592.81 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]oxane-4-carboxylate is sourced from PubChem (CID 58994985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).