tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C36H60N6O7S2Si2 — CID 71115603

About tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 71115603) has the molecular formula C36H60N6O7S2Si2 and a molecular weight of 809.22 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 71115603
• Molecular Formula: C36H60N6O7S2Si2
• Molecular Weight: 809.22 g/mol
• Exact Mass: 808.35
• IUPAC Name: tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(O)c1ncc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(S(C)(=O)=O)c(C4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)nc23)s1
• InChI: InChI=1S/C36H60N6O7S2Si2/c1-24(43)33-37-21-29(50-33)28-20-38-42-32(28)39-30(25-18-26-12-13-27(19-25)41(26)35(44)49-36(2,3)4)31(51(5,45)46)34(42)40(22-47-14-16-52(6,7)8)23-48-15-17-53(9,10)11/h20-21,24-27,43H,12-19,22-23H2,1-11H3/t24?,25?,26-,27+
• InChIKey: ZRBHLLARPHWILL-LEABRGHYSA-N
• XLogP: 7.39
• TPSA: 148.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.22
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 71115603) is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(O)c1ncc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(S(C)(=O)=O)c(C4C[C@H]5CC[C@@H](C4)N5C(=O)OC(C)(C)C)nc23)s1.

What is the InChIKey of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is ZRBHLLARPHWILL-LEABRGHYSA-N. The full InChI is InChI=1S/C36H60N6O7S2Si2/c1-24(43)33-37-21-29(50-33)28-20-38-42-32(28)39-30(25-18-26-12-13-27(19-25)41(26)35(44)49-36(2,3)4)31(51(5,45)46)34(42)40(22-47-14-16-52(6,7)8)23-48-15-17-53(9,10)11/h20-21,24-27,43H,12-19,22-23H2,1-11H3/t24?,25?,26-,27+.

What are the key properties of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 809.22 g/mol, XLogP of 7.39, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[2-(1-hydroxyethyl)-1,3-thiazol-5-yl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 71115603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).