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

C47H63FN6O6SSi — CID 169132095

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

tert-butyl 3-[2-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169132095) has the molecular formula C47H63FN6O6SSi and a molecular weight of 887.21 g/mol. Its IUPAC name is tert-butyl 3-[2-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[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-[2-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 169132095
• Molecular Formula: C47H63FN6O6SSi
• Molecular Weight: 887.21 g/mol
• Exact Mass: 886.43
• IUPAC Name: tert-butyl 3-[2-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCOc1cc(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)c(F)ccc2c1
• InChI: InChI=1S/C47H63FN6O6SSi/c1-29(2)62(30(3)4,31(5)6)22-17-36-37(48)16-13-32-23-35(58-28-56-10)24-38(39(32)36)59-44-49-40-41(52-25-33-14-15-34(26-52)54(33)45(55)60-46(7,8)9)50-43(51-42(40)61-44)57-27-47-18-11-20-53(47)21-12-19-47/h13,16,23-24,29-31,33-34H,11-12,14-15,18-21,25-28H2,1-10H3
• InChIKey: UOVZJQSCCMVIPS-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 111.61 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.21
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[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-[2-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169132095) is tert-butyl 3-[2-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[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-[2-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[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-[2-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc(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)c(F)ccc2c1.

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

The InChIKey is UOVZJQSCCMVIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H63FN6O6SSi/c1-29(2)62(30(3)4,31(5)6)22-17-36-37(48)16-13-32-23-35(58-28-56-10)24-38(39(32)36)59-44-49-40-41(52-25-33-14-15-34(26-52)54(33)45(55)60-46(7,8)9)50-43(51-42(40)61-44)57-27-47-18-11-20-53(47)21-12-19-47/h13,16,23-24,29-31,33-34H,11-12,14-15,18-21,25-28H2,1-10H3.

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

tert-butyl 3-[2-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 887.21 g/mol, XLogP of 10.32, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]oxy-5-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169132095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).