tert-butyl 3-[8-fluoro-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-(2-morpholin-4-ylethoxy)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C56H78F2N6O5Si2 — CID 176613473

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

tert-butyl 3-[8-fluoro-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-(2-morpholin-4-ylethoxy)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 176613473) has the molecular formula C56H78F2N6O5Si2 and a molecular weight of 1009.44 g/mol. Its IUPAC name is tert-butyl 3-[8-fluoro-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-(2-morpholin-4-ylethoxy)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[8-fluoro-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-(2-morpholin-4-ylethoxy)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 176613473
• Molecular Formula: C56H78F2N6O5Si2
• Molecular Weight: 1009.44 g/mol
• Exact Mass: 1008.55
• IUPAC Name: tert-butyl 3-[8-fluoro-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-(2-morpholin-4-ylethoxy)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)[Si](C#Cc1c(F)ccc2cc(O)cc(-c3nc(C#C[Si](C(C)C)(C(C)C)C(C)C)c4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OCCN5CCOCC5)nc4c3F)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C56H78F2N6O5Si2/c1-34(2)70(35(3)4,36(5)6)28-20-44-46(57)19-16-40-30-43(65)31-45(48(40)44)51-50(58)52-49(47(59-51)21-29-71(37(7)8,38(9)10)39(11)12)53(61-54(60-52)68-27-24-62-22-25-67-26-23-62)63-32-41-17-18-42(33-63)64(41)55(66)69-56(13,14)15/h16,19,30-31,34-39,41-42,65H,17-18,22-27,32-33H2,1-15H3
• InChIKey: MRGFCBPLXWSQQP-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 113.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.44
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-fluoro-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-(2-morpholin-4-ylethoxy)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[8-fluoro-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-(2-morpholin-4-ylethoxy)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 176613473) is tert-butyl 3-[8-fluoro-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-(2-morpholin-4-ylethoxy)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[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-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-(2-morpholin-4-ylethoxy)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[8-fluoro-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-(2-morpholin-4-ylethoxy)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)[Si](C#Cc1c(F)ccc2cc(O)cc(-c3nc(C#C[Si](C(C)C)(C(C)C)C(C)C)c4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OCCN5CCOCC5)nc4c3F)c12)(C(C)C)C(C)C.

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

The InChIKey is MRGFCBPLXWSQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78F2N6O5Si2/c1-34(2)70(35(3)4,36(5)6)28-20-44-46(57)19-16-40-30-43(65)31-45(48(40)44)51-50(58)52-49(47(59-51)21-29-71(37(7)8,38(9)10)39(11)12)53(61-54(60-52)68-27-24-62-22-25-67-26-23-62)63-32-41-17-18-42(33-63)64(41)55(66)69-56(13,14)15/h16,19,30-31,34-39,41-42,65H,17-18,22-27,32-33H2,1-15H3.

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

tert-butyl 3-[8-fluoro-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-(2-morpholin-4-ylethoxy)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 1009.44 g/mol, XLogP of 12.27, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[8-fluoro-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-(2-morpholin-4-ylethoxy)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 176613473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).