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

C45H53N7O7S — CID 122443768

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

[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1-adamantyl]methyl]pyrazol-4-yl]-2-pyridinyl] hydrogen carbonate (PubChem CID 122443768) has the molecular formula C45H53N7O7S and a molecular weight of 836.03 g/mol. Its IUPAC name is [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1-adamantyl]methyl]pyrazol-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-[5-methyl-1-[[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1-adamantyl]methyl]pyrazol-4-yl]-2-pyridinyl] hydrogen carbonate
• PubChem CID: 122443768
• Molecular Formula: C45H53N7O7S
• Molecular Weight: 836.03 g/mol
• Exact Mass: 835.37
• IUPAC Name: [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1-adamantyl]methyl]pyrazol-4-yl]-2-pyridinyl] hydrogen carbonate
• SMILES: CNCCOCCOCCOC12CC3CC(CC(Cn4ncc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5OC(=O)O)c4C)(C3)C1)C2
• InChI: InChI=1S/C45H53N7O7S/c1-29-35(25-47-52(29)28-44-21-30-20-31(22-44)24-45(23-30,27-44)58-19-18-57-17-16-56-15-13-46-2)34-10-11-39(49-41(34)59-43(54)55)51-14-12-32-6-5-7-33(36(32)26-51)40(53)50-42-48-37-8-3-4-9-38(37)60-42/h3-11,25,30-31,46H,12-24,26-28H2,1-2H3,(H,54,55)(H,48,50,53)
• InChIKey: PRKVTNORMWJROH-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 162.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.03
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[5-methyl-1-[[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1-adamantyl]methyl]pyrazol-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-[5-methyl-1-[[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1-adamantyl]methyl]pyrazol-4-yl]-2-pyridinyl] hydrogen carbonate (CID 122443768) is [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1-adamantyl]methyl]pyrazol-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-[5-methyl-1-[[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1-adamantyl]methyl]pyrazol-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-[5-methyl-1-[[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1-adamantyl]methyl]pyrazol-4-yl]-2-pyridinyl] hydrogen carbonate is CNCCOCCOCCOC12CC3CC(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-[5-methyl-1-[[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1-adamantyl]methyl]pyrazol-4-yl]-2-pyridinyl] hydrogen carbonate?

The InChIKey is PRKVTNORMWJROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N7O7S/c1-29-35(25-47-52(29)28-44-21-30-20-31(22-44)24-45(23-30,27-44)58-19-18-57-17-16-56-15-13-46-2)34-10-11-39(49-41(34)59-43(54)55)51-14-12-32-6-5-7-33(36(32)26-51)40(53)50-42-48-37-8-3-4-9-38(37)60-42/h3-11,25,30-31,46H,12-24,26-28H2,1-2H3,(H,54,55)(H,48,50,53).

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

[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1-adamantyl]methyl]pyrazol-4-yl]-2-pyridinyl] hydrogen carbonate has a molecular weight of 836.03 g/mol, XLogP of 7.34, 17 rotatable bonds, 3 hydrogen bond donors, and 13 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-[5-methyl-1-[[3-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]-1-adamantyl]methyl]pyrazol-4-yl]-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 122443768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).