tert-butyl 3-[2-[(2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-methylbutoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C58H77F2N7O5Si — CID 171484914

About tert-butyl 3-[2-[(2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-methylbutoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-[(2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-methylbutoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171484914) has the molecular formula C58H77F2N7O5Si and a molecular weight of 1018.38 g/mol. Its IUPAC name is tert-butyl 3-[2-[(2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-methylbutoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[(2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-methylbutoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171484914
• Molecular Formula: C58H77F2N7O5Si
• Molecular Weight: 1018.38 g/mol
• Exact Mass: 1017.57
• IUPAC Name: tert-butyl 3-[2-[(2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-methylbutoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCOc1cc(-c2ncc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(OC[C@@H](CN4CCN(Cc5ccccc5)CC4)C(C)C)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C58H77F2N7O5Si/c1-37(2)43(32-65-25-23-64(24-26-65)31-41-16-14-13-15-17-41)35-70-56-62-54-49(55(63-56)66-33-44-19-20-45(34-66)67(44)57(68)72-58(9,10)11)30-61-53(52(54)60)48-29-46(71-36-69-12)28-42-18-21-50(59)47(51(42)48)22-27-73(38(3)4,39(5)6)40(7)8/h13-18,21,28-30,37-40,43-45H,19-20,23-26,31-36H2,1-12H3/t43-,44?,45?/m1/s1
• InChIKey: RJCPPEFJRVJCKV-ZLPZTZTFSA-N
• XLogP: 11.73
• TPSA: 105.62 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.38
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-methylbutoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[2-[(2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-methylbutoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171484914) is tert-butyl 3-[2-[(2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-methylbutoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]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-[2-[(2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-methylbutoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[(2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-methylbutoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc(-c2ncc3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(OC[C@@H](CN4CCN(Cc5ccccc5)CC4)C(C)C)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of tert-butyl 3-[2-[(2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-methylbutoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is RJCPPEFJRVJCKV-ZLPZTZTFSA-N. The full InChI is InChI=1S/C58H77F2N7O5Si/c1-37(2)43(32-65-25-23-64(24-26-65)31-41-16-14-13-15-17-41)35-70-56-62-54-49(55(63-56)66-33-44-19-20-45(34-66)67(44)57(68)72-58(9,10)11)30-61-53(52(54)60)48-29-46(71-36-69-12)28-42-18-21-50(59)47(51(42)48)22-27-73(38(3)4,39(5)6)40(7)8/h13-18,21,28-30,37-40,43-45H,19-20,23-26,31-36H2,1-12H3/t43-,44?,45?/m1/s1.

What are the key properties of tert-butyl 3-[2-[(2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-methylbutoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[2-[(2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-methylbutoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 1018.38 g/mol, XLogP of 11.73, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[(2R)-2-[(4-benzylpiperazin-1-yl)methyl]-3-methylbutoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171484914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).