tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylate

C44H50N6O5S — CID 89499169

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylate

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylate (PubChem CID 89499169) has the molecular formula C44H50N6O5S and a molecular weight of 774.99 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylate
• PubChem CID: 89499169
• Molecular Formula: C44H50N6O5S
• Molecular Weight: 774.99 g/mol
• Exact Mass: 774.36
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylate
• SMILES: COCCOC12CC3CC(CC(Cn4cc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)OC(C)(C)C)cn4)(C3)C1)C2
• InChI: InChI=1S/C44H50N6O5S/c1-42(2,3)55-40(52)38-32(31-23-45-50(24-31)27-43-19-28-18-29(20-43)22-44(21-28,26-43)54-17-16-53-4)12-13-37(47-38)49-15-14-30-8-7-9-33(34(30)25-49)39(51)48-41-46-35-10-5-6-11-36(35)56-41/h5-13,23-24,28-29H,14-22,25-27H2,1-4H3,(H,46,48,51)
• InChIKey: IYWRNVXPVCMUCC-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 120.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.99
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylate (CID 89499169) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylate is COCCOC12CC3CC(CC(Cn4cc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)OC(C)(C)C)cn4)(C3)C1)C2.

What is the InChIKey of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylate?

The InChIKey is IYWRNVXPVCMUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N6O5S/c1-42(2,3)55-40(52)38-32(31-23-45-50(24-31)27-43-19-28-18-29(20-43)22-44(21-28,26-43)54-17-16-53-4)12-13-37(47-38)49-15-14-30-8-7-9-33(34(30)25-49)39(51)48-41-46-35-10-5-6-11-36(35)56-41/h5-13,23-24,28-29H,14-22,25-27H2,1-4H3,(H,46,48,51).

What are the key properties of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylate?

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylate has a molecular weight of 774.99 g/mol, XLogP of 8.33, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-(2-methoxyethoxy)-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 89499169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).