tert-butyl 3-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate

C64H75N9O5SSi — CID 140721819

About tert-butyl 3-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate

tert-butyl 3-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (PubChem CID 140721819) has the molecular formula C64H75N9O5SSi and a molecular weight of 1110.51 g/mol. Its IUPAC name is tert-butyl 3-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
• PubChem CID: 140721819
• Molecular Formula: C64H75N9O5SSi
• Molecular Weight: 1110.51 g/mol
• Exact Mass: 1109.54
• IUPAC Name: tert-butyl 3-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
• SMILES: Cc1c(-c2ccc(N3CCc4c(OCC[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)ccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN=[N+]=[N-])(C3)C2
• InChI: InChI=1S/C64H75N9O5SSi/c1-43-49(34-67-73(43)42-63-37-61(8)36-62(9,38-63)40-64(39-61,41-63)77-31-29-66-71-65)47-25-27-54(69-55(47)57(75)78-59(2,3)4)72-30-28-46-50(35-72)48(56(74)70-58-68-51-22-16-17-23-53(51)79-58)24-26-52(46)76-32-33-80(60(5,6)7,44-18-12-10-13-19-44)45-20-14-11-15-21-45/h10-27,34H,28-33,35-42H2,1-9H3,(H,68,70,74)
• InChIKey: HCMVHVBKTKVPPX-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 169.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1110.51
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 3-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (CID 140721819) is tert-butyl 3-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 3-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate is Cc1c(-c2ccc(N3CCc4c(OCC[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)ccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN=[N+]=[N-])(C3)C2.

What is the InChIKey of tert-butyl 3-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?

The InChIKey is HCMVHVBKTKVPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H75N9O5SSi/c1-43-49(34-67-73(43)42-63-37-61(8)36-62(9,38-63)40-64(39-61,41-63)77-31-29-66-71-65)47-25-27-54(69-55(47)57(75)78-59(2,3)4)72-30-28-46-50(35-72)48(56(74)70-58-68-51-22-16-17-23-53(51)79-58)24-26-52(46)76-32-33-80(60(5,6)7,44-18-12-10-13-19-44)45-20-14-11-15-21-45/h10-27,34H,28-33,35-42H2,1-9H3,(H,68,70,74).

What are the key properties of tert-butyl 3-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?

tert-butyl 3-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate has a molecular weight of 1110.51 g/mol, XLogP of 13.52, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-[[3-(2-azidoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-[2-[tert-butyl(diphenyl)silyl]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 140721819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).