tert-butyl 3-[5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2-[3-(2-methoxyethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C49H68N6O7SSi — CID 169132137

About tert-butyl 3-[5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2-[3-(2-methoxyethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2-[3-(2-methoxyethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169132137) has the molecular formula C49H68N6O7SSi and a molecular weight of 913.27 g/mol. Its IUPAC name is tert-butyl 3-[5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2-[3-(2-methoxyethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2-[3-(2-methoxyethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 169132137
• Molecular Formula: C49H68N6O7SSi
• Molecular Weight: 913.27 g/mol
• Exact Mass: 912.46
• IUPAC Name: tert-butyl 3-[5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2-[3-(2-methoxyethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCCOCOc1cc(Oc2nc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(OCC45CCCN4CCC5)nc3s2)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1
• InChI: InChI=1S/C49H68N6O7SSi/c1-32(2)64(33(3)4,34(5)6)25-18-35-14-11-15-36-26-39(60-31-58-24-23-57-10)27-40(41(35)36)61-46-50-42-43(53-28-37-16-17-38(29-53)55(37)47(56)62-48(7,8)9)51-45(52-44(42)63-46)59-30-49-19-12-21-54(49)22-13-20-49/h11,14-15,26-27,32-34,37-38H,12-13,16-17,19-24,28-31H2,1-10H3
• InChIKey: YTEVZCXXFUXFIX-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 120.84 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.27
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	0
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2-[3-(2-methoxyethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2-[3-(2-methoxyethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169132137) is tert-butyl 3-[5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2-[3-(2-methoxyethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2-[3-(2-methoxyethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2-[3-(2-methoxyethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCCOCOc1cc(Oc2nc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(OCC45CCCN4CCC5)nc3s2)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1.

What is the InChIKey of tert-butyl 3-[5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2-[3-(2-methoxyethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is YTEVZCXXFUXFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H68N6O7SSi/c1-32(2)64(33(3)4,34(5)6)25-18-35-14-11-15-36-26-39(60-31-58-24-23-57-10)27-40(41(35)36)61-46-50-42-43(53-28-37-16-17-38(29-53)55(37)47(56)62-48(7,8)9)51-45(52-44(42)63-46)59-30-49-19-12-21-54(49)22-13-20-49/h11,14-15,26-27,32-34,37-38H,12-13,16-17,19-24,28-31H2,1-10H3.

What are the key properties of tert-butyl 3-[5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2-[3-(2-methoxyethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2-[3-(2-methoxyethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 913.27 g/mol, XLogP of 10.20, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2-[3-(2-methoxyethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169132137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).