6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C37H34N6O5S — CID 89498089

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 89498089) has the molecular formula C37H34N6O5S and a molecular weight of 674.78 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylpyrazol-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-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 89498089
• Molecular Formula: C37H34N6O5S
• Molecular Weight: 674.78 g/mol
• Exact Mass: 674.23
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: COCCOc1ccccc1Cn1ncc(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c1C
• InChI: InChI=1S/C37H34N6O5S/c1-23-28(20-38-43(23)21-25-8-3-5-12-31(25)48-19-18-47-2)26-14-15-33(40-34(26)36(45)46)42-17-16-24-9-7-10-27(29(24)22-42)35(44)41-37-39-30-11-4-6-13-32(30)49-37/h3-15,20H,16-19,21-22H2,1-2H3,(H,45,46)(H,39,41,44)
• InChIKey: UFFDCIFWKCFSNV-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 131.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.78
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
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-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylpyrazol-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-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 89498089) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylpyrazol-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-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylpyrazol-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-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is COCCOc1ccccc1Cn1ncc(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c1C.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is UFFDCIFWKCFSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N6O5S/c1-23-28(20-38-43(23)21-25-8-3-5-12-31(25)48-19-18-47-2)26-14-15-33(40-34(26)36(45)46)42-17-16-24-9-7-10-27(29(24)22-42)35(44)41-37-39-30-11-4-6-13-32(30)49-37/h3-15,20H,16-19,21-22H2,1-2H3,(H,45,46)(H,39,41,44).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 674.78 g/mol, XLogP of 6.45, 11 rotatable bonds, 2 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-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89498089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).