6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[5-(2-methoxyethoxy)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C42H48N6O5S — CID 131975212

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[5-(2-methoxyethoxy)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]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-[[5-(2-methoxyethoxy)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 131975212) has the molecular formula C42H48N6O5S and a molecular weight of 748.95 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[5-(2-methoxyethoxy)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]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-[[5-(2-methoxyethoxy)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 131975212
• Molecular Formula: C42H48N6O5S
• Molecular Weight: 748.95 g/mol
• Exact Mass: 748.34
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[5-(2-methoxyethoxy)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: COCCOC12CC(C)CC(Cn3ncc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)c3C)(CC(C)C1)C2
• InChI: InChI=1S/C42H48N6O5S/c1-26-18-41(19-27(2)21-42(20-26,24-41)53-17-16-52-4)25-48-28(3)32(22-43-48)30-12-13-36(45-37(30)39(50)51)47-15-14-29-8-7-9-31(33(29)23-47)38(49)46-40-44-34-10-5-6-11-35(34)54-40/h5-13,22,26-27H,14-21,23-25H2,1-4H3,(H,50,51)(H,44,46,49)
• InChIKey: HFWVHLZWAQMDBL-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 131.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.95
LogP ≤ 5	8.01
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-[[5-(2-methoxyethoxy)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]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-[[5-(2-methoxyethoxy)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 131975212) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[5-(2-methoxyethoxy)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]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-[[5-(2-methoxyethoxy)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]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-[[5-(2-methoxyethoxy)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is COCCOC12CC(C)CC(Cn3ncc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)c3C)(CC(C)C1)C2.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[5-(2-methoxyethoxy)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is HFWVHLZWAQMDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N6O5S/c1-26-18-41(19-27(2)21-42(20-26,24-41)53-17-16-52-4)25-48-28(3)32(22-43-48)30-12-13-36(45-37(30)39(50)51)47-15-14-29-8-7-9-31(33(29)23-47)38(49)46-40-44-34-10-5-6-11-35(34)54-40/h5-13,22,26-27H,14-21,23-25H2,1-4H3,(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-[1-[[5-(2-methoxyethoxy)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]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-[[5-(2-methoxyethoxy)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 748.95 g/mol, XLogP of 8.01, 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-[[5-(2-methoxyethoxy)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 131975212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).