tert-butyl (1S,5R)-3-[[2-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H39N5O3Si — CID 172599123

About tert-butyl (1S,5R)-3-[[2-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[[2-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 172599123) has the molecular formula C26H39N5O3Si and a molecular weight of 497.72 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[[2-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5R)-3-[[2-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 172599123
• Molecular Formula: C26H39N5O3Si
• Molecular Weight: 497.72 g/mol
• Exact Mass: 497.28
• IUPAC Name: tert-butyl (1S,5R)-3-[[2-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Nc1cc3c(cn1)cc(C#N)n3COCC[Si](C)(C)C)C2
• InChI: InChI=1S/C26H39N5O3Si/c1-26(2,3)34-25(32)31-20-7-8-21(31)13-19(12-20)29-24-14-23-18(16-28-24)11-22(15-27)30(23)17-33-9-10-35(4,5)6/h11,14,16,19-21H,7-10,12-13,17H2,1-6H3,(H,28,29)/t19?,20-,21+
• InChIKey: BIALWNAZESYSJV-SEJPIABJSA-N
• XLogP: 5.56
• TPSA: 92.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.72
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[[2-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,5R)-3-[[2-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 172599123) is tert-butyl (1S,5R)-3-[[2-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1S,5R)-3-[[2-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1S,5R)-3-[[2-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(Nc1cc3c(cn1)cc(C#N)n3COCC[Si](C)(C)C)C2.

What is the InChIKey of tert-butyl (1S,5R)-3-[[2-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is BIALWNAZESYSJV-SEJPIABJSA-N. The full InChI is InChI=1S/C26H39N5O3Si/c1-26(2,3)34-25(32)31-20-7-8-21(31)13-19(12-20)29-24-14-23-18(16-28-24)11-22(15-27)30(23)17-33-9-10-35(4,5)6/h11,14,16,19-21H,7-10,12-13,17H2,1-6H3,(H,28,29)/t19?,20-,21+.

What are the key properties of tert-butyl (1S,5R)-3-[[2-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1S,5R)-3-[[2-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 497.72 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5R)-3-[[2-cyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 172599123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).