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

C41H45N7O4S — CID 71566152

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[3-[2-(methylamino)ethoxy]-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 71566152) has the molecular formula C41H45N7O4S and a molecular weight of 731.92 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-(methylamino)ethoxy]-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[3-[2-(methylamino)ethoxy]-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 71566152
• Molecular Formula: C41H45N7O4S
• Molecular Weight: 731.92 g/mol
• Exact Mass: 731.33
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[3-[2-(methylamino)ethoxy]-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: CNCCOC12CC3CC(CC(Cn4ncc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)(C3)C1)C2
• InChI: InChI=1S/C41H45N7O4S/c1-25-31(21-43-48(25)24-40-17-26-16-27(18-40)20-41(19-26,23-40)52-15-13-42-2)29-10-11-35(45-36(29)38(50)51)47-14-12-28-6-5-7-30(32(28)22-47)37(49)46-39-44-33-8-3-4-9-34(33)53-39/h3-11,21,26-27,42H,12-20,22-24H2,1-2H3,(H,50,51)(H,44,46,49)
• InChIKey: YCZVSMRRARZKDE-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 134.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.92
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-(methylamino)ethoxy]-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[3-[2-(methylamino)ethoxy]-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (CID 71566152) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[3-[2-(methylamino)ethoxy]-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid.

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-(methylamino)ethoxy]-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[3-[2-(methylamino)ethoxy]-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is CNCCOC12CC3CC(CC(Cn4ncc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=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-(methylamino)ethoxy]-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is YCZVSMRRARZKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N7O4S/c1-25-31(21-43-48(25)24-40-17-26-16-27(18-40)20-41(19-26,23-40)52-15-13-42-2)29-10-11-35(45-36(29)38(50)51)47-14-12-28-6-5-7-30(32(28)22-47)37(49)46-39-44-33-8-3-4-9-34(33)53-39/h3-11,21,26-27,42H,12-20,22-24H2,1-2H3,(H,50,51)(H,44,46,49).

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-(methylamino)ethoxy]-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-[[3-[2-(methylamino)ethoxy]-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 731.92 g/mol, XLogP of 6.95, 11 rotatable bonds, 3 hydrogen bond donors, and 10 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-(methylamino)ethoxy]-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71566152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).