butyl 4-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate

C37H55N5O5Si — CID 90456921

About butyl 4-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate

butyl 4-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate (PubChem CID 90456921) has the molecular formula C37H55N5O5Si and a molecular weight of 677.96 g/mol. Its IUPAC name is butyl 4-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate
• PubChem CID: 90456921
• Molecular Formula: C37H55N5O5Si
• Molecular Weight: 677.96 g/mol
• Exact Mass: 677.40
• IUPAC Name: butyl 4-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate
• SMILES: CCCCOC(=O)C1(C)CC(c2ccc(NC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3=CCC(C)(C)CC3)n2)CC(C)(C)O1
• InChI: InChI=1S/C37H55N5O5Si/c1-10-11-18-46-34(44)37(6)22-27(21-36(4,5)47-37)29-12-13-30(31(40-29)26-14-16-35(2,3)17-15-26)41-33(43)32-39-28(23-38)24-42(32)25-45-19-20-48(7,8)9/h12-14,24,27H,10-11,15-22,25H2,1-9H3,(H,41,43)
• InChIKey: LTLZNUOLEFZCKL-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 128.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.96
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 butyl 4-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate?

The IUPAC name of butyl 4-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate (CID 90456921) is butyl 4-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate.

What is the SMILES notation for butyl 4-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate?

The canonical SMILES for butyl 4-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate is CCCCOC(=O)C1(C)CC(c2ccc(NC(=O)c3nc(C#N)cn3COCC[Si](C)(C)C)c(C3=CCC(C)(C)CC3)n2)CC(C)(C)O1.

What is the InChIKey of butyl 4-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate?

The InChIKey is LTLZNUOLEFZCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N5O5Si/c1-10-11-18-46-34(44)37(6)22-27(21-36(4,5)47-37)29-12-13-30(31(40-29)26-14-16-35(2,3)17-15-26)41-33(43)32-39-28(23-38)24-42(32)25-45-19-20-48(7,8)9/h12-14,24,27H,10-11,15-22,25H2,1-9H3,(H,41,43).

What are the key properties of butyl 4-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate?

butyl 4-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate has a molecular weight of 677.96 g/mol, XLogP of 8.08, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[5-[[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazole-2-carbonyl]amino]-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]-2,6,6-trimethyloxane-2-carboxylate is sourced from PubChem (CID 90456921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).