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

C36H56N6O5Si2 — CID 90228218

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

tert-butyl (5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-formyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 90228218) has the molecular formula C36H56N6O5Si2 and a molecular weight of 709.05 g/mol. Its IUPAC name is tert-butyl (5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-formyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-formyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 90228218
• Molecular Formula: C36H56N6O5Si2
• Molecular Weight: 709.05 g/mol
• Exact Mass: 708.39
• IUPAC Name: tert-butyl (5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-formyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CC[C@@H]1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(C=O)nc4)c3n1)C2
• InChI: InChI=1S/C36H56N6O5Si2/c1-36(2,3)47-35(44)41-29-12-13-30(41)19-27(18-29)32-20-33(40(24-45-14-16-48(4,5)6)25-46-15-17-49(7,8)9)42-34(39-32)31(22-38-42)26-10-11-28(23-43)37-21-26/h10-11,20-23,27,29-30H,12-19,24-25H2,1-9H3/t27?,29-,30?/m1/s1
• InChIKey: SRSXGQAHNKHASG-PEKFUONFSA-N
• XLogP: 7.68
• TPSA: 111.39 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.05
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-formyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 90228218) is tert-butyl (5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-formyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

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

The canonical SMILES for tert-butyl (5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-formyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CC[C@@H]1CC(c1cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(C=O)nc4)c3n1)C2.

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

The InChIKey is SRSXGQAHNKHASG-PEKFUONFSA-N. The full InChI is InChI=1S/C36H56N6O5Si2/c1-36(2,3)47-35(44)41-29-12-13-30(41)19-27(18-29)32-20-33(40(24-45-14-16-48(4,5)6)25-46-15-17-49(7,8)9)42-34(39-32)31(22-38-42)26-10-11-28(23-43)37-21-26/h10-11,20-23,27,29-30H,12-19,24-25H2,1-9H3/t27?,29-,30?/m1/s1.

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

tert-butyl (5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-formyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 709.05 g/mol, XLogP of 7.68, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-formyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 90228218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).