tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S)-1-methyl-4-(2-trimethylsilylethoxycarbonyl)piperazin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C44H60FN7O7Si — CID 169000307

About tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S)-1-methyl-4-(2-trimethylsilylethoxycarbonyl)piperazin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S)-1-methyl-4-(2-trimethylsilylethoxycarbonyl)piperazin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169000307) has the molecular formula C44H60FN7O7Si and a molecular weight of 846.09 g/mol. Its IUPAC name is tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S)-1-methyl-4-(2-trimethylsilylethoxycarbonyl)piperazin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S)-1-methyl-4-(2-trimethylsilylethoxycarbonyl)piperazin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 169000307
• Molecular Formula: C44H60FN7O7Si
• Molecular Weight: 846.09 g/mol
• Exact Mass: 845.43
• IUPAC Name: tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S)-1-methyl-4-(2-trimethylsilylethoxycarbonyl)piperazin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OC[C@@H]5CN(C(=O)OCC[Si](C)(C)C)CCN5C)nc4c3F)c12
• InChI: InChI=1S/C44H60FN7O7Si/c1-10-28-12-11-13-29-20-33(58-27-55-6)21-34(36(28)29)38-37(45)39-35(22-46-38)40(51-23-30-14-15-31(24-51)52(30)43(54)59-44(2,3)4)48-41(47-39)57-26-32-25-50(17-16-49(32)5)42(53)56-18-19-60(7,8)9/h11-13,20-22,30-32H,10,14-19,23-27H2,1-9H3/t30?,31?,32-/m0/s1
• InChIKey: DDAVISMDDWIJLN-PDZHLSQESA-N
• XLogP: 7.59
• TPSA: 131.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.09
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S)-1-methyl-4-(2-trimethylsilylethoxycarbonyl)piperazin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S)-1-methyl-4-(2-trimethylsilylethoxycarbonyl)piperazin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169000307) is tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S)-1-methyl-4-(2-trimethylsilylethoxycarbonyl)piperazin-2-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 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S)-1-methyl-4-(2-trimethylsilylethoxycarbonyl)piperazin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S)-1-methyl-4-(2-trimethylsilylethoxycarbonyl)piperazin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OC[C@@H]5CN(C(=O)OCC[Si](C)(C)C)CCN5C)nc4c3F)c12.

What is the InChIKey of tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S)-1-methyl-4-(2-trimethylsilylethoxycarbonyl)piperazin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is DDAVISMDDWIJLN-PDZHLSQESA-N. The full InChI is InChI=1S/C44H60FN7O7Si/c1-10-28-12-11-13-29-20-33(58-27-55-6)21-34(36(28)29)38-37(45)39-35(22-46-38)40(51-23-30-14-15-31(24-51)52(30)43(54)59-44(2,3)4)48-41(47-39)57-26-32-25-50(17-16-49(32)5)42(53)56-18-19-60(7,8)9/h11-13,20-22,30-32H,10,14-19,23-27H2,1-9H3/t30?,31?,32-/m0/s1.

What are the key properties of tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S)-1-methyl-4-(2-trimethylsilylethoxycarbonyl)piperazin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S)-1-methyl-4-(2-trimethylsilylethoxycarbonyl)piperazin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 846.09 g/mol, XLogP of 7.59, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2S)-1-methyl-4-(2-trimethylsilylethoxycarbonyl)piperazin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169000307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).