tert-butyl (1S,5R)-3-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(6-methylidenespiro[1,3,5,7-tetrahydropyrrolizine-2,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C52H67FN6O5Si — CID 166095906

About tert-butyl (1S,5R)-3-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(6-methylidenespiro[1,3,5,7-tetrahydropyrrolizine-2,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(6-methylidenespiro[1,3,5,7-tetrahydropyrrolizine-2,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166095906) has the molecular formula C52H67FN6O5Si and a molecular weight of 903.23 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(6-methylidenespiro[1,3,5,7-tetrahydropyrrolizine-2,1'-cyclopropane]-8-yl)methoxy]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-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(6-methylidenespiro[1,3,5,7-tetrahydropyrrolizine-2,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 166095906
• Molecular Formula: C52H67FN6O5Si
• Molecular Weight: 903.23 g/mol
• Exact Mass: 902.49
• IUPAC Name: tert-butyl (1S,5R)-3-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(6-methylidenespiro[1,3,5,7-tetrahydropyrrolizine-2,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C=C1CN2CC3(CC3)CC2(COc2nc(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)c3cnc(-c4cc(OCOC)cc5cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c45)c(F)c3n2)C1
• InChI: InChI=1S/C52H67FN6O5Si/c1-32(2)65(33(3)4,34(5)6)20-17-36-13-12-14-37-21-40(63-31-61-11)22-41(43(36)37)45-44(53)46-42(24-54-45)47(57-26-38-15-16-39(27-57)59(38)49(60)64-50(8,9)10)56-48(55-46)62-30-52-23-35(7)25-58(52)29-51(28-52)18-19-51/h12-14,21-22,24,32-34,38-39H,7,15-16,18-19,23,25-31H2,1-6,8-11H3/t38-,39+,52?
• InChIKey: JFUNNDFZNCUSPS-UJXQKATJSA-N
• XLogP: 10.69
• TPSA: 102.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.23
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-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(6-methylidenespiro[1,3,5,7-tetrahydropyrrolizine-2,1'-cyclopropane]-8-yl)methoxy]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-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(6-methylidenespiro[1,3,5,7-tetrahydropyrrolizine-2,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 166095906) is tert-butyl (1S,5R)-3-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(6-methylidenespiro[1,3,5,7-tetrahydropyrrolizine-2,1'-cyclopropane]-8-yl)methoxy]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-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(6-methylidenespiro[1,3,5,7-tetrahydropyrrolizine-2,1'-cyclopropane]-8-yl)methoxy]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-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(6-methylidenespiro[1,3,5,7-tetrahydropyrrolizine-2,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C=C1CN2CC3(CC3)CC2(COc2nc(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)c3cnc(-c4cc(OCOC)cc5cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c45)c(F)c3n2)C1.

What is the InChIKey of tert-butyl (1S,5R)-3-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(6-methylidenespiro[1,3,5,7-tetrahydropyrrolizine-2,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is JFUNNDFZNCUSPS-UJXQKATJSA-N. The full InChI is InChI=1S/C52H67FN6O5Si/c1-32(2)65(33(3)4,34(5)6)20-17-36-13-12-14-37-21-40(63-31-61-11)22-41(43(36)37)45-44(53)46-42(24-54-45)47(57-26-38-15-16-39(27-57)59(38)49(60)64-50(8,9)10)56-48(55-46)62-30-52-23-35(7)25-58(52)29-51(28-52)18-19-51/h12-14,21-22,24,32-34,38-39H,7,15-16,18-19,23,25-31H2,1-6,8-11H3/t38-,39+,52?.

What are the key properties of tert-butyl (1S,5R)-3-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(6-methylidenespiro[1,3,5,7-tetrahydropyrrolizine-2,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1S,5R)-3-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(6-methylidenespiro[1,3,5,7-tetrahydropyrrolizine-2,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 903.23 g/mol, XLogP of 10.69, 11 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-[8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2-[(6-methylidenespiro[1,3,5,7-tetrahydropyrrolizine-2,1'-cyclopropane]-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166095906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).