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

C51H67FN6O5Si — CID 166095899

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

tert-butyl (1S,5R)-3-[2-[(7-ethyl-1,2,3,5-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166095899) has the molecular formula C51H67FN6O5Si and a molecular weight of 891.22 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[2-[(7-ethyl-1,2,3,5-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5R)-3-[2-[(7-ethyl-1,2,3,5-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 166095899
• Molecular Formula: C51H67FN6O5Si
• Molecular Weight: 891.22 g/mol
• Exact Mass: 890.49
• IUPAC Name: tert-butyl (1S,5R)-3-[2-[(7-ethyl-1,2,3,5-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCC1=CCN2CCCC12COc1nc(N2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c2cnc(-c3cc(OCOC)cc4cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c34)c(F)c2n1
• InChI: InChI=1S/C51H67FN6O5Si/c1-12-37-19-23-57-22-14-21-51(37,57)30-61-48-54-46-42(47(55-48)56-28-38-17-18-39(29-56)58(38)49(59)63-50(8,9)10)27-53-45(44(46)52)41-26-40(62-31-60-11)25-36-16-13-15-35(43(36)41)20-24-64(32(2)3,33(4)5)34(6)7/h13,15-16,19,25-27,32-34,38-39H,12,14,17-18,21-23,28-31H2,1-11H3/t38-,39+,51?
• InChIKey: DKHMDPPEFFUWLD-TUZYQDNCSA-N
• XLogP: 10.69
• TPSA: 102.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.22
LogP ≤ 5	10.69
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[2-[(7-ethyl-1,2,3,5-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,5R)-3-[2-[(7-ethyl-1,2,3,5-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 166095899) is tert-butyl (1S,5R)-3-[2-[(7-ethyl-1,2,3,5-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

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

The canonical SMILES for tert-butyl (1S,5R)-3-[2-[(7-ethyl-1,2,3,5-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCC1=CCN2CCCC12COc1nc(N2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c2cnc(-c3cc(OCOC)cc4cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c34)c(F)c2n1.

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

The InChIKey is DKHMDPPEFFUWLD-TUZYQDNCSA-N. The full InChI is InChI=1S/C51H67FN6O5Si/c1-12-37-19-23-57-22-14-21-51(37,57)30-61-48-54-46-42(47(55-48)56-28-38-17-18-39(29-56)58(38)49(59)63-50(8,9)10)27-53-45(44(46)52)41-26-40(62-31-60-11)25-36-16-13-15-35(43(36)41)20-24-64(32(2)3,33(4)5)34(6)7/h13,15-16,19,25-27,32-34,38-39H,12,14,17-18,21-23,28-31H2,1-11H3/t38-,39+,51?.

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

tert-butyl (1S,5R)-3-[2-[(7-ethyl-1,2,3,5-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 891.22 g/mol, XLogP of 10.69, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5R)-3-[2-[(7-ethyl-1,2,3,5-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166095899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).