6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[[7-[2-[[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]amino]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-2-methylphenyl]pyridine-2-carboxylic acid

C53H50FN9O7S — CID 177020368

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[[7-[2-[[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]amino]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-2-methylphenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[[7-[2-[[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]amino]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 177020368) has the molecular formula C53H50FN9O7S and a molecular weight of 976.10 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[[7-[2-[[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]amino]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-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-[4-[[7-[2-[[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]amino]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 177020368
• Molecular Formula: C53H50FN9O7S
• Molecular Weight: 976.10 g/mol
• Exact Mass: 975.35
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[[7-[2-[[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]amino]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1cc(OC2CC3(CCN(CC(=O)Nc4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4F)CC3)C2)ccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C53H50FN9O7S/c1-29-24-31(70-32-25-53(26-32)19-22-62(23-20-53)28-44(65)55-40-15-12-36-46(60-61(2)48(36)45(40)54)37-14-17-43(64)58-50(37)67)10-11-33(29)34-13-16-42(57-47(34)51(68)69)63-21-18-30-6-5-7-35(38(30)27-63)49(66)59-52-56-39-8-3-4-9-41(39)71-52/h3-13,15-16,24,32,37H,14,17-23,25-28H2,1-2H3,(H,55,65)(H,68,69)(H,56,59,66)(H,58,64,67)
• InChIKey: KSHPYOPCFNEKAP-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 200.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.10
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[[7-[2-[[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]amino]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-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-[4-[[7-[2-[[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]amino]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 177020368) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[[7-[2-[[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]amino]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-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-[4-[[7-[2-[[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]amino]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-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-[4-[[7-[2-[[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]amino]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-2-methylphenyl]pyridine-2-carboxylic acid is Cc1cc(OC2CC3(CCN(CC(=O)Nc4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4F)CC3)C2)ccc1-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-[4-[[7-[2-[[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]amino]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is KSHPYOPCFNEKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H50FN9O7S/c1-29-24-31(70-32-25-53(26-32)19-22-62(23-20-53)28-44(65)55-40-15-12-36-46(60-61(2)48(36)45(40)54)37-14-17-43(64)58-50(37)67)10-11-33(29)34-13-16-42(57-47(34)51(68)69)63-21-18-30-6-5-7-35(38(30)27-63)49(66)59-52-56-39-8-3-4-9-41(39)71-52/h3-13,15-16,24,32,37H,14,17-23,25-28H2,1-2H3,(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-[4-[[7-[2-[[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]amino]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-2-methylphenyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[[7-[2-[[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]amino]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 976.10 g/mol, XLogP of 7.99, 11 rotatable bonds, 4 hydrogen bond donors, and 13 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-[4-[[7-[2-[[3-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-methylindazol-6-yl]amino]-2-oxoethyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 177020368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).