tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[(E)-tert-butylsulfinyliminomethyl]-3-pyridinyl]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C44H71N7O6SSi2 — CID 87343752

About tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[(E)-tert-butylsulfinyliminomethyl]-3-pyridinyl]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[(E)-tert-butylsulfinyliminomethyl]-3-pyridinyl]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 87343752) has the molecular formula C44H71N7O6SSi2 and a molecular weight of 882.33 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[(E)-tert-butylsulfinyliminomethyl]-3-pyridinyl]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[(E)-tert-butylsulfinyliminomethyl]-3-pyridinyl]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 87343752
• Molecular Formula: C44H71N7O6SSi2
• Molecular Weight: 882.33 g/mol
• Exact Mass: 881.47
• IUPAC Name: tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[(E)-tert-butylsulfinyliminomethyl]-3-pyridinyl]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C=C(OCC)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(/C=N/S(=O)C(C)(C)C)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
• InChI: InChI=1S/C44H71N7O6SSi2/c1-15-56-31(2)38-39(33-24-35-18-19-36(25-33)50(35)42(52)57-43(3,4)5)48-40-37(32-16-17-34(45-26-32)27-47-58(53)44(6,7)8)28-46-51(40)41(38)49(29-54-20-22-59(9,10)11)30-55-21-23-60(12,13)14/h16-17,26-28,33,35-36H,2,15,18-25,29-30H2,1,3-14H3/b47-27+/t33?,35-,36+,58?
• InChIKey: PALZYVDNSOJOMD-GRCNKDPBSA-N
• XLogP: 9.76
• TPSA: 132.98 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.33
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[(E)-tert-butylsulfinyliminomethyl]-3-pyridinyl]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[(E)-tert-butylsulfinyliminomethyl]-3-pyridinyl]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 87343752) is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[(E)-tert-butylsulfinyliminomethyl]-3-pyridinyl]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[(E)-tert-butylsulfinyliminomethyl]-3-pyridinyl]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[(E)-tert-butylsulfinyliminomethyl]-3-pyridinyl]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is C=C(OCC)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(/C=N/S(=O)C(C)(C)C)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.

What is the InChIKey of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[(E)-tert-butylsulfinyliminomethyl]-3-pyridinyl]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is PALZYVDNSOJOMD-GRCNKDPBSA-N. The full InChI is InChI=1S/C44H71N7O6SSi2/c1-15-56-31(2)38-39(33-24-35-18-19-36(25-33)50(35)42(52)57-43(3,4)5)48-40-37(32-16-17-34(45-26-32)27-47-58(53)44(6,7)8)28-46-51(40)41(38)49(29-54-20-22-59(9,10)11)30-55-21-23-60(12,13)14/h16-17,26-28,33,35-36H,2,15,18-25,29-30H2,1,3-14H3/b47-27+/t33?,35-,36+,58?.

What are the key properties of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[(E)-tert-butylsulfinyliminomethyl]-3-pyridinyl]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[(E)-tert-butylsulfinyliminomethyl]-3-pyridinyl]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 882.33 g/mol, XLogP of 9.76, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[(E)-tert-butylsulfinyliminomethyl]-3-pyridinyl]-6-(1-ethoxyethenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 87343752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).