[(3S,8R)-8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy-tert-butyl-diphenylsilane

C52H62FN5O4Si — CID 174060093

About [(3S,8R)-8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy-tert-butyl-diphenylsilane

[(3S,8R)-8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy-tert-butyl-diphenylsilane (PubChem CID 174060093) has the molecular formula C52H62FN5O4Si and a molecular weight of 868.18 g/mol. Its IUPAC name is [(3S,8R)-8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy-tert-butyl-diphenylsilane.

Molecular Properties

• Compound Name: [(3S,8R)-8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy-tert-butyl-diphenylsilane
• PubChem CID: 174060093
• Molecular Formula: C52H62FN5O4Si
• Molecular Weight: 868.18 g/mol
• Exact Mass: 867.46
• IUPAC Name: [(3S,8R)-8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy-tert-butyl-diphenylsilane
• SMILES: CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5CCCCCC5)nc(OC[C@]56CCCN5[C@H](CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC6)nc4c3F)c12
• InChI: InChI=1S/C52H62FN5O4Si/c1-6-37-19-17-20-38-31-40(61-36-59-5)32-43(45(37)38)47-46(53)48-44(33-54-47)49(57-28-15-7-8-16-29-57)56-50(55-48)60-35-52-26-18-30-58(52)39(25-27-52)34-62-63(51(2,3)4,41-21-11-9-12-22-41)42-23-13-10-14-24-42/h9-14,17,19-24,31-33,39H,6-8,15-16,18,25-30,34-36H2,1-5H3/t39-,52+/m0/s1
• InChIKey: ZIZPGKALEOFOJR-DUXSXYCBSA-N
• XLogP: 9.86
• TPSA: 82.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.18
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,8R)-8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy-tert-butyl-diphenylsilane?

The IUPAC name of [(3S,8R)-8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy-tert-butyl-diphenylsilane (CID 174060093) is [(3S,8R)-8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy-tert-butyl-diphenylsilane.

What is the SMILES notation for [(3S,8R)-8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy-tert-butyl-diphenylsilane?

The canonical SMILES for [(3S,8R)-8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy-tert-butyl-diphenylsilane is CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5CCCCCC5)nc(OC[C@]56CCCN5[C@H](CO[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC6)nc4c3F)c12.

What is the InChIKey of [(3S,8R)-8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy-tert-butyl-diphenylsilane?

The InChIKey is ZIZPGKALEOFOJR-DUXSXYCBSA-N. The full InChI is InChI=1S/C52H62FN5O4Si/c1-6-37-19-17-20-38-31-40(61-36-59-5)32-43(45(37)38)47-46(53)48-44(33-54-47)49(57-28-15-7-8-16-29-57)56-50(55-48)60-35-52-26-18-30-58(52)39(25-27-52)34-62-63(51(2,3)4,41-21-11-9-12-22-41)42-23-13-10-14-24-42/h9-14,17,19-24,31-33,39H,6-8,15-16,18,25-30,34-36H2,1-5H3/t39-,52+/m0/s1.

What are the key properties of [(3S,8R)-8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy-tert-butyl-diphenylsilane?

[(3S,8R)-8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy-tert-butyl-diphenylsilane has a molecular weight of 868.18 g/mol, XLogP of 9.86, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R)-8-[[4-(azepan-1-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy-tert-butyl-diphenylsilane is sourced from PubChem (CID 174060093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).