[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate

C43H49N7O5S — CID 122443755

About [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate

[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate (PubChem CID 122443755) has the molecular formula C43H49N7O5S and a molecular weight of 775.98 g/mol. Its IUPAC name is [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate
• PubChem CID: 122443755
• Molecular Formula: C43H49N7O5S
• Molecular Weight: 775.98 g/mol
• Exact Mass: 775.35
• IUPAC Name: [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate
• SMILES: CNCCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5OC(=O)O)c4C)(C3)C1)C2
• InChI: InChI=1S/C43H49N7O5S/c1-27-31(18-45-50(27)26-42-21-40(2)20-41(3,22-42)24-43(23-40,25-42)54-17-15-44-4)30-12-13-35(47-37(30)55-39(52)53)49-16-14-28-8-7-9-29(32(28)19-49)36(51)48-38-46-33-10-5-6-11-34(33)56-38/h5-13,18,44H,14-17,19-26H2,1-4H3,(H,52,53)(H,46,48,51)
• InChIKey: GUIRXVDZIGTUHL-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 143.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.98
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	3
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 [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate?

The IUPAC name of [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate (CID 122443755) is [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate.

What is the SMILES notation for [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate?

The canonical SMILES for [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate is CNCCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5OC(=O)O)c4C)(C3)C1)C2.

What is the InChIKey of [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate?

The InChIKey is GUIRXVDZIGTUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N7O5S/c1-27-31(18-45-50(27)26-42-21-40(2)20-41(3,22-42)24-43(23-40,25-42)54-17-15-44-4)30-12-13-35(47-37(30)55-39(52)53)49-16-14-28-8-7-9-29(32(28)19-49)36(51)48-38-46-33-10-5-6-11-34(33)56-38/h5-13,18,44H,14-17,19-26H2,1-4H3,(H,52,53)(H,46,48,51).

What are the key properties of [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate?

[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate has a molecular weight of 775.98 g/mol, XLogP of 8.09, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(methylamino)ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 122443755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).