tert-butyl N-[8-[7-[4-chloro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C37H55ClN6O6Si2 — CID 175800401

About tert-butyl N-[8-[7-[4-chloro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

tert-butyl N-[8-[7-[4-chloro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 175800401) has the molecular formula C37H55ClN6O6Si2 and a molecular weight of 771.51 g/mol. Its IUPAC name is tert-butyl N-[8-[7-[4-chloro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[8-[7-[4-chloro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
• PubChem CID: 175800401
• Molecular Formula: C37H55ClN6O6Si2
• Molecular Weight: 771.51 g/mol
• Exact Mass: 770.34
• IUPAC Name: tert-butyl N-[8-[7-[4-chloro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CC2CCC(C1)N2c1cnc2c(-c3ccc4oc(=O)n(COCC[Si](C)(C)C)c4c3Cl)cn(COCC[Si](C)(C)C)c2n1
• InChI: InChI=1S/C37H55ClN6O6Si2/c1-37(2,3)50-35(45)40-24-18-25-10-11-26(19-24)44(25)30-20-39-32-28(21-42(34(32)41-30)22-47-14-16-51(4,5)6)27-12-13-29-33(31(27)38)43(36(46)49-29)23-48-15-17-52(7,8)9/h12-13,20-21,24-26H,10-11,14-19,22-23H2,1-9H3,(H,40,45)
• InChIKey: YMRRXGHSKQNSAE-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 125.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.51
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
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 N-[8-[7-[4-chloro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The IUPAC name of tert-butyl N-[8-[7-[4-chloro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 175800401) is tert-butyl N-[8-[7-[4-chloro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[8-[7-[4-chloro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[8-[7-[4-chloro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is CC(C)(C)OC(=O)NC1CC2CCC(C1)N2c1cnc2c(-c3ccc4oc(=O)n(COCC[Si](C)(C)C)c4c3Cl)cn(COCC[Si](C)(C)C)c2n1.

What is the InChIKey of tert-butyl N-[8-[7-[4-chloro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

The InChIKey is YMRRXGHSKQNSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55ClN6O6Si2/c1-37(2,3)50-35(45)40-24-18-25-10-11-26(19-24)44(25)30-20-39-32-28(21-42(34(32)41-30)22-47-14-16-51(4,5)6)27-12-13-29-33(31(27)38)43(36(46)49-29)23-48-15-17-52(7,8)9/h12-13,20-21,24-26H,10-11,14-19,22-23H2,1-9H3,(H,40,45).

What are the key properties of tert-butyl N-[8-[7-[4-chloro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?

tert-butyl N-[8-[7-[4-chloro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 771.51 g/mol, XLogP of 8.31, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[8-[7-[4-chloro-2-oxo-3-(2-trimethylsilylethoxymethyl)-1,3-benzoxazol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 175800401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).