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

C56H73F2N7O5Si — CID 171485053

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

tert-butyl 3-[2-[(2R)-3-(4-benzylpiperazin-1-yl)-2-methylpropoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,2-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171485053) has the molecular formula C56H73F2N7O5Si and a molecular weight of 990.33 g/mol. Its IUPAC name is tert-butyl 3-[2-[(2R)-3-(4-benzylpiperazin-1-yl)-2-methylpropoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,2-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[(2R)-3-(4-benzylpiperazin-1-yl)-2-methylpropoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,2-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171485053
• Molecular Formula: C56H73F2N7O5Si
• Molecular Weight: 990.33 g/mol
• Exact Mass: 989.54
• IUPAC Name: tert-butyl 3-[2-[(2R)-3-(4-benzylpiperazin-1-yl)-2-methylpropoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,2-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCOc1cc(-c2ncc3c(C4CC5CCN(N4)C5C(=O)OC(C)(C)C)nc(OC[C@H](C)CN4CCN(Cc5ccccc5)CC4)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C56H73F2N7O5Si/c1-35(2)71(36(3)4,37(5)6)26-20-43-46(57)18-17-40-27-42(69-34-67-11)29-44(48(40)43)51-49(58)52-45(30-59-51)50(47-28-41-19-21-65(62-47)53(41)54(66)70-56(8,9)10)60-55(61-52)68-33-38(7)31-63-22-24-64(25-23-63)32-39-15-13-12-14-16-39/h12-18,27,29-30,35-38,41,47,53,62H,19,21-25,28,31-34H2,1-11H3/t38-,41?,47?,53?/m1/s1
• InChIKey: UVJWLXAKBINOGX-OQSAYRMXSA-N
• XLogP: 10.49
• TPSA: 114.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.33
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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)-3-(4-benzylpiperazin-1-yl)-2-methylpropoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,2-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[2-[(2R)-3-(4-benzylpiperazin-1-yl)-2-methylpropoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,2-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171485053) is tert-butyl 3-[2-[(2R)-3-(4-benzylpiperazin-1-yl)-2-methylpropoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,2-diazabicyclo[3.2.1]octane-8-carboxylate.

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

The canonical SMILES for tert-butyl 3-[2-[(2R)-3-(4-benzylpiperazin-1-yl)-2-methylpropoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,2-diazabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc(-c2ncc3c(C4CC5CCN(N4)C5C(=O)OC(C)(C)C)nc(OC[C@H](C)CN4CCN(Cc5ccccc5)CC4)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)-3-(4-benzylpiperazin-1-yl)-2-methylpropoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,2-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is UVJWLXAKBINOGX-OQSAYRMXSA-N. The full InChI is InChI=1S/C56H73F2N7O5Si/c1-35(2)71(36(3)4,37(5)6)26-20-43-46(57)18-17-40-27-42(69-34-67-11)29-44(48(40)43)51-49(58)52-45(30-59-51)50(47-28-41-19-21-65(62-47)53(41)54(66)70-56(8,9)10)60-55(61-52)68-33-38(7)31-63-22-24-64(25-23-63)32-39-15-13-12-14-16-39/h12-18,27,29-30,35-38,41,47,53,62H,19,21-25,28,31-34H2,1-11H3/t38-,41?,47?,53?/m1/s1.

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

tert-butyl 3-[2-[(2R)-3-(4-benzylpiperazin-1-yl)-2-methylpropoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,2-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 990.33 g/mol, XLogP of 10.49, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[(2R)-3-(4-benzylpiperazin-1-yl)-2-methylpropoxy]-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-1,2-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171485053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).