tert-butyl N-[3-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]-5-oxocyclohexyl]carbamate

C29H45N7O4Si — CID 175902536

About tert-butyl N-[3-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]-5-oxocyclohexyl]carbamate

tert-butyl N-[3-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]-5-oxocyclohexyl]carbamate (PubChem CID 175902536) has the molecular formula C29H45N7O4Si and a molecular weight of 583.81 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]-5-oxocyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]-5-oxocyclohexyl]carbamate
• PubChem CID: 175902536
• Molecular Formula: C29H45N7O4Si
• Molecular Weight: 583.81 g/mol
• Exact Mass: 583.33
• IUPAC Name: tert-butyl N-[3-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]-5-oxocyclohexyl]carbamate
• SMILES: CC(C)Cc1nc2cnc(-c3ncn(COCC[Si](C)(C)C)n3)cc2n1C1CC(=O)CC(NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C29H45N7O4Si/c1-19(2)11-26-33-24-16-30-23(27-31-17-35(34-27)18-39-9-10-41(6,7)8)15-25(24)36(26)21-12-20(13-22(37)14-21)32-28(38)40-29(3,4)5/h15-17,19-21H,9-14,18H2,1-8H3,(H,32,38)
• InChIKey: CZLQGPUTECWVDN-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 126.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.81
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 tert-butyl N-[3-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]-5-oxocyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]-5-oxocyclohexyl]carbamate (CID 175902536) is tert-butyl N-[3-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]-5-oxocyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]-5-oxocyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]-5-oxocyclohexyl]carbamate is CC(C)Cc1nc2cnc(-c3ncn(COCC[Si](C)(C)C)n3)cc2n1C1CC(=O)CC(NC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[3-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]-5-oxocyclohexyl]carbamate?

The InChIKey is CZLQGPUTECWVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N7O4Si/c1-19(2)11-26-33-24-16-30-23(27-31-17-35(34-27)18-39-9-10-41(6,7)8)15-25(24)36(26)21-12-20(13-22(37)14-21)32-28(38)40-29(3,4)5/h15-17,19-21H,9-14,18H2,1-8H3,(H,32,38).

What are the key properties of tert-butyl N-[3-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]-5-oxocyclohexyl]carbamate?

tert-butyl N-[3-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]-5-oxocyclohexyl]carbamate has a molecular weight of 583.81 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-(2-methylpropyl)-6-[1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]imidazo[4,5-c]pyridin-1-yl]-5-oxocyclohexyl]carbamate is sourced from PubChem (CID 175902536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).