6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid

C54H53N9O8S — CID 170377923

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 170377923) has the molecular formula C54H53N9O8S and a molecular weight of 988.14 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 170377923
• Molecular Formula: C54H53N9O8S
• Molecular Weight: 988.14 g/mol
• Exact Mass: 987.37
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(OCCOC2CC3CCC(C2)N3CC(=O)Nc2cccc3c(C4CCC(=O)NC4=O)nn(C)c23)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C54H53N9O8S/c1-30-35(36-18-20-45(57-49(36)53(68)69)62-23-22-31-8-5-10-37(40(31)28-62)51(66)59-54-56-41-12-3-4-15-44(41)72-54)9-7-14-43(30)71-25-24-70-34-26-32-16-17-33(27-34)63(32)29-47(65)55-42-13-6-11-38-48(60-61(2)50(38)42)39-19-21-46(64)58-52(39)67/h3-15,18,20,32-34,39H,16-17,19,21-29H2,1-2H3,(H,55,65)(H,68,69)(H,56,59,66)(H,58,64,67)
• InChIKey: LCAYOACAFZBQRO-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 210.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.14
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[3-[2-[[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 170377923) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]ethoxy]-2-methylphenyl]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-[3-[2-[[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(OCCOC2CC3CCC(C2)N3CC(=O)Nc2cccc3c(C4CCC(=O)NC4=O)nn(C)c23)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is LCAYOACAFZBQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H53N9O8S/c1-30-35(36-18-20-45(57-49(36)53(68)69)62-23-22-31-8-5-10-37(40(31)28-62)51(66)59-54-56-41-12-3-4-15-44(41)72-54)9-7-14-43(30)71-25-24-70-34-26-32-16-17-33(27-34)63(32)29-47(65)55-42-13-6-11-38-48(60-61(2)50(38)42)39-19-21-46(64)58-52(39)67/h3-15,18,20,32-34,39H,16-17,19,21-29H2,1-2H3,(H,55,65)(H,68,69)(H,56,59,66)(H,58,64,67).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 988.14 g/mol, XLogP of 7.62, 14 rotatable bonds, 4 hydrogen bond donors, and 14 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-[3-[2-[[8-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170377923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).