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

C43H56FN5O5SSi — CID 178077882

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

tert-butyl 3-[8-fluoro-5-methoxy-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 178077882) has the molecular formula C43H56FN5O5SSi and a molecular weight of 802.10 g/mol. Its IUPAC name is tert-butyl 3-[8-fluoro-5-methoxy-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[8-fluoro-5-methoxy-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 178077882
• Molecular Formula: C43H56FN5O5SSi
• Molecular Weight: 802.10 g/mol
• Exact Mass: 801.38
• IUPAC Name: tert-butyl 3-[8-fluoro-5-methoxy-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCOc1cc(-c2nc(OC)c3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(SC)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1
• InChI: InChI=1S/C43H56FN5O5SSi/c1-25(2)56(26(3)4,27(5)6)19-18-28-14-13-15-29-20-32(53-24-51-10)21-33(34(28)29)37-36(44)38-35(40(45-37)52-11)39(47-41(46-38)55-12)48-22-30-16-17-31(23-48)49(30)42(50)54-43(7,8)9/h13-15,20-21,25-27,30-31H,16-17,22-24H2,1-12H3
• InChIKey: FKZDXQOMXKRYFU-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 99.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.10
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[8-fluoro-5-methoxy-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[8-fluoro-5-methoxy-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 178077882) is tert-butyl 3-[8-fluoro-5-methoxy-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[8-fluoro-5-methoxy-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[8-fluoro-5-methoxy-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc(-c2nc(OC)c3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(SC)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1.

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

The InChIKey is FKZDXQOMXKRYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56FN5O5SSi/c1-25(2)56(26(3)4,27(5)6)19-18-28-14-13-15-29-20-32(53-24-51-10)21-33(34(28)29)37-36(44)38-35(40(45-37)52-11)39(47-41(46-38)55-12)48-22-30-16-17-31(23-48)49(30)42(50)54-43(7,8)9/h13-15,20-21,25-27,30-31H,16-17,22-24H2,1-12H3.

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

tert-butyl 3-[8-fluoro-5-methoxy-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 802.10 g/mol, XLogP of 9.85, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[8-fluoro-5-methoxy-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 178077882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).