tert-butyl (1R,5S)-3-[6-[4-(2-methyltriazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C32H44N8O4Si — CID 175871510

About tert-butyl (1R,5S)-3-[6-[4-(2-methyltriazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[6-[4-(2-methyltriazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175871510) has the molecular formula C32H44N8O4Si and a molecular weight of 632.84 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[6-[4-(2-methyltriazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[6-[4-(2-methyltriazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 175871510
• Molecular Formula: C32H44N8O4Si
• Molecular Weight: 632.84 g/mol
• Exact Mass: 632.33
• IUPAC Name: tert-butyl (1R,5S)-3-[6-[4-(2-methyltriazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cn1ncc(-c2ccc(-c3ccc(OC4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)nn3)c3c2cnn3COCC[Si](C)(C)C)n1
• InChI: InChI=1S/C32H44N8O4Si/c1-32(2,3)44-31(41)40-21-8-9-22(40)17-23(16-21)43-29-13-12-27(35-36-29)25-11-10-24(28-19-33-38(4)37-28)26-18-34-39(30(25)26)20-42-14-15-45(5,6)7/h10-13,18-19,21-23H,8-9,14-17,20H2,1-7H3/t21-,22+,23?
• InChIKey: RMYLYJKQINVYBY-AIZNXBIQSA-N
• XLogP: 5.91
• TPSA: 122.31 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.84
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 (1R,5S)-3-[6-[4-(2-methyltriazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-3-[6-[4-(2-methyltriazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 175871510) is tert-butyl (1R,5S)-3-[6-[4-(2-methyltriazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S)-3-[6-[4-(2-methyltriazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S)-3-[6-[4-(2-methyltriazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is Cn1ncc(-c2ccc(-c3ccc(OC4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)nn3)c3c2cnn3COCC[Si](C)(C)C)n1.

What is the InChIKey of tert-butyl (1R,5S)-3-[6-[4-(2-methyltriazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is RMYLYJKQINVYBY-AIZNXBIQSA-N. The full InChI is InChI=1S/C32H44N8O4Si/c1-32(2,3)44-31(41)40-21-8-9-22(40)17-23(16-21)43-29-13-12-27(35-36-29)25-11-10-24(28-19-33-38(4)37-28)26-18-34-39(30(25)26)20-42-14-15-45(5,6)7/h10-13,18-19,21-23H,8-9,14-17,20H2,1-7H3/t21-,22+,23?.

What are the key properties of tert-butyl (1R,5S)-3-[6-[4-(2-methyltriazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S)-3-[6-[4-(2-methyltriazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 632.84 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[6-[4-(2-methyltriazol-4-yl)-1-(2-trimethylsilylethoxymethyl)indazol-7-yl]pyridazin-3-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175871510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).