6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-(2-sulfoethyl)amino]ethoxy]ethoxy]-5,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C55H64N8O11S2 — CID 121405505

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-(2-sulfoethyl)amino]ethoxy]ethoxy]-5,7-dimethyl-1-tricyclo[3.3.1.03,7]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-[[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-(2-sulfoethyl)amino]ethoxy]ethoxy]-5,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 121405505) has the molecular formula C55H64N8O11S2 and a molecular weight of 1077.30 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-(2-sulfoethyl)amino]ethoxy]ethoxy]-5,7-dimethyl-1-tricyclo[3.3.1.03,7]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-[[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-(2-sulfoethyl)amino]ethoxy]ethoxy]-5,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 121405505
• Molecular Formula: C55H64N8O11S2
• Molecular Weight: 1077.30 g/mol
• Exact Mass: 1076.41
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-(2-sulfoethyl)amino]ethoxy]ethoxy]-5,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl]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)C(OCCOCCN(CCS(=O)(=O)O)C(=O)CCCCCN1C(=O)C=CC1=O)(C3)C2
• InChI: InChI=1S/C55H64N8O11S2/c1-36-40(38-15-16-44(58-48(38)50(68)69)61-21-19-37-10-9-11-39(41(37)29-61)49(67)59-51-57-42-12-6-7-13-43(42)75-51)28-56-63(36)35-54-31-52(2)30-53(3,33-54)55(32-52,34-54)74-26-25-73-24-22-60(23-27-76(70,71)72)45(64)14-5-4-8-20-62-46(65)17-18-47(62)66/h6-7,9-13,15-18,28H,4-5,8,14,19-27,29-35H2,1-3H3,(H,68,69)(H,57,59,67)(H,70,71,72)
• InChIKey: ZECSMMWZRRXSOT-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 243.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.30
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-(2-sulfoethyl)amino]ethoxy]ethoxy]-5,7-dimethyl-1-tricyclo[3.3.1.03,7]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-[[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-(2-sulfoethyl)amino]ethoxy]ethoxy]-5,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 121405505) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-(2-sulfoethyl)amino]ethoxy]ethoxy]-5,7-dimethyl-1-tricyclo[3.3.1.03,7]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-[[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-(2-sulfoethyl)amino]ethoxy]ethoxy]-5,7-dimethyl-1-tricyclo[3.3.1.03,7]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-[[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-(2-sulfoethyl)amino]ethoxy]ethoxy]-5,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl]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)C(OCCOCCN(CCS(=O)(=O)O)C(=O)CCCCCN1C(=O)C=CC1=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-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-(2-sulfoethyl)amino]ethoxy]ethoxy]-5,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is ZECSMMWZRRXSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H64N8O11S2/c1-36-40(38-15-16-44(58-48(38)50(68)69)61-21-19-37-10-9-11-39(41(37)29-61)49(67)59-51-57-42-12-6-7-13-43(42)75-51)28-56-63(36)35-54-31-52(2)30-53(3,33-54)55(32-52,34-54)74-26-25-73-24-22-60(23-27-76(70,71)72)45(64)14-5-4-8-20-62-46(65)17-18-47(62)66/h6-7,9-13,15-18,28H,4-5,8,14,19-27,29-35H2,1-3H3,(H,68,69)(H,57,59,67)(H,70,71,72).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-(2-sulfoethyl)amino]ethoxy]ethoxy]-5,7-dimethyl-1-tricyclo[3.3.1.03,7]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-[[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-(2-sulfoethyl)amino]ethoxy]ethoxy]-5,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1077.30 g/mol, XLogP of 7.34, 23 rotatable bonds, 3 hydrogen bond donors, and 15 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-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-(2-sulfoethyl)amino]ethoxy]ethoxy]-5,7-dimethyl-1-tricyclo[3.3.1.03,7]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 121405505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).