6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-sulfoethylamino)ethylsulfanyl]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C44H51N7O6S3 — CID 121396465

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-sulfoethylamino)ethylsulfanyl]-1-adamantyl]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-[[3,5-dimethyl-7-[2-(2-sulfoethylamino)ethylsulfanyl]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 121396465) has the molecular formula C44H51N7O6S3 and a molecular weight of 870.14 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-(2-sulfoethylamino)ethylsulfanyl]-1-adamantyl]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-[[3,5-dimethyl-7-[2-(2-sulfoethylamino)ethylsulfanyl]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 121396465
• Molecular Formula: C44H51N7O6S3
• Molecular Weight: 870.14 g/mol
• Exact Mass: 869.31
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-sulfoethylamino)ethylsulfanyl]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(SCCNCCS(=O)(=O)O)(C3)C2
• InChI: InChI=1S/C44H51N7O6S3/c1-28-32(19-46-51(28)27-43-22-41(2)21-42(3,23-43)25-44(24-41,26-43)58-17-14-45-15-18-60(55,56)57)30-11-12-36(48-37(30)39(53)54)50-16-13-29-7-6-8-31(33(29)20-50)38(52)49-40-47-34-9-4-5-10-35(34)59-40/h4-12,19,45H,13-18,20-27H2,1-3H3,(H,53,54)(H,47,49,52)(H,55,56,57)
• InChIKey: STPDGIIRCNIJKH-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 179.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.14
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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-(2-sulfoethylamino)ethylsulfanyl]-1-adamantyl]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-[[3,5-dimethyl-7-[2-(2-sulfoethylamino)ethylsulfanyl]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 121396465) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3,5-dimethyl-7-[2-(2-sulfoethylamino)ethylsulfanyl]-1-adamantyl]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-[[3,5-dimethyl-7-[2-(2-sulfoethylamino)ethylsulfanyl]-1-adamantyl]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-[[3,5-dimethyl-7-[2-(2-sulfoethylamino)ethylsulfanyl]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(SCCNCCS(=O)(=O)O)(C3)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-(2-sulfoethylamino)ethylsulfanyl]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is STPDGIIRCNIJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N7O6S3/c1-28-32(19-46-51(28)27-43-22-41(2)21-42(3,23-43)25-44(24-41,26-43)58-17-14-45-15-18-60(55,56)57)30-11-12-36(48-37(30)39(53)54)50-16-13-29-7-6-8-31(33(29)20-50)38(52)49-40-47-34-9-4-5-10-35(34)59-40/h4-12,19,45H,13-18,20-27H2,1-3H3,(H,53,54)(H,47,49,52)(H,55,56,57).

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-(2-sulfoethylamino)ethylsulfanyl]-1-adamantyl]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-[[3,5-dimethyl-7-[2-(2-sulfoethylamino)ethylsulfanyl]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 870.14 g/mol, XLogP of 7.71, 14 rotatable bonds, 4 hydrogen bond donors, and 12 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-(2-sulfoethylamino)ethylsulfanyl]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 121396465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).