tert-butyl 3-[2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C53H70FN5O3Si — CID 174180495

About tert-butyl 3-[2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 174180495) has the molecular formula C53H70FN5O3Si and a molecular weight of 872.26 g/mol. Its IUPAC name is tert-butyl 3-[2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 174180495
• Molecular Formula: C53H70FN5O3Si
• Molecular Weight: 872.26 g/mol
• Exact Mass: 871.52
• IUPAC Name: tert-butyl 3-[2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1cc(-c2ccc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(OCC4(CN5CCC6(CC5)CC6)CC4)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1
• InChI: InChI=1S/C53H70FN5O3Si/c1-34(2)63(35(3)4,36(5)6)27-18-38-12-11-13-39-28-37(7)29-44(45(38)39)42-16-17-43-47(46(42)54)55-49(61-33-53(21-22-53)32-57-25-23-52(19-20-52)24-26-57)56-48(43)58-30-40-14-15-41(31-58)59(40)50(60)62-51(8,9)10/h11-13,16-17,28-29,34-36,40-41H,14-15,19-26,30-33H2,1-10H3
• InChIKey: XUKHKWASCKYRKB-UHFFFAOYSA-N
• XLogP: 12.09
• TPSA: 71.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.26
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 174180495) is tert-butyl 3-[2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is Cc1cc(-c2ccc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(OCC4(CN5CCC6(CC5)CC6)CC4)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1.

What is the InChIKey of tert-butyl 3-[2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is XUKHKWASCKYRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H70FN5O3Si/c1-34(2)63(35(3)4,36(5)6)27-18-38-12-11-13-39-28-37(7)29-44(45(38)39)42-16-17-43-47(46(42)54)55-49(61-33-53(21-22-53)32-57-25-23-52(19-20-52)24-26-57)56-48(43)58-30-40-14-15-41(31-58)59(40)50(60)62-51(8,9)10/h11-13,16-17,28-29,34-36,40-41H,14-15,19-26,30-33H2,1-10H3.

What are the key properties of tert-butyl 3-[2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 872.26 g/mol, XLogP of 12.09, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[1-(6-azaspiro[2.5]octan-6-ylmethyl)cyclopropyl]methoxy]-8-fluoro-7-[3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 174180495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).