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

C37H54ClFN6O3Si — CID 176613475

About tert-butyl 3-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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 176613475) has the molecular formula C37H54ClFN6O3Si and a molecular weight of 713.42 g/mol. Its IUPAC name is tert-butyl 3-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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: 176613475
• Molecular Formula: C37H54ClFN6O3Si
• Molecular Weight: 713.42 g/mol
• Exact Mass: 712.37
• IUPAC Name: tert-butyl 3-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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#Cc1nc(Cl)c(F)c2nc(OCC34CCCN3CCC4)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C37H54ClFN6O3Si/c1-23(2)49(24(3)4,25(5)6)19-14-28-29-31(30(39)32(38)40-28)41-34(47-22-37-15-10-17-44(37)18-11-16-37)42-33(29)43-20-26-12-13-27(21-43)45(26)35(46)48-36(7,8)9/h23-27H,10-13,15-18,20-22H2,1-9H3
• InChIKey: NRCLECRQTGQOTA-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 83.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.42
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-[2-tri(propan-2-yl)silylethynyl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 176613475) is tert-butyl 3-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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#Cc1nc(Cl)c(F)c2nc(OCC34CCCN3CCC4)nc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)c12)(C(C)C)C(C)C.

What is the InChIKey of tert-butyl 3-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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 NRCLECRQTGQOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54ClFN6O3Si/c1-23(2)49(24(3)4,25(5)6)19-14-28-29-31(30(39)32(38)40-28)41-34(47-22-37-15-10-17-44(37)18-11-16-37)42-33(29)43-20-26-12-13-27(21-43)45(26)35(46)48-36(7,8)9/h23-27H,10-13,15-18,20-22H2,1-9H3.

What are the key properties of tert-butyl 3-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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 713.42 g/mol, XLogP of 7.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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 176613475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).