6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(4R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid

C53H51F2N9O7S — CID 170321942

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(4R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(4R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 170321942) has the molecular formula C53H51F2N9O7S and a molecular weight of 996.11 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(4R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]propoxy]-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-[3-[(4R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 170321942
• Molecular Formula: C53H51F2N9O7S
• Molecular Weight: 996.11 g/mol
• Exact Mass: 995.36
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(4R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(OCCC[C@@H]2CCN(CC(=O)Nc3cccc4c(C5CCC(=O)NC5=O)nn(C)c34)CC2(F)F)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C53H51F2N9O7S/c1-30-33(34-18-20-43(58-47(34)51(69)70)64-25-22-31-9-5-12-35(38(31)27-64)49(67)60-52-57-39-14-3-4-17-42(39)72-52)11-7-16-41(30)71-26-8-10-32-23-24-63(29-53(32,54)55)28-45(66)56-40-15-6-13-36-46(61-62(2)48(36)40)37-19-21-44(65)59-50(37)68/h3-7,9,11-18,20,32,37H,8,10,19,21-29H2,1-2H3,(H,56,66)(H,69,70)(H,57,60,67)(H,59,65,68)/t32-,37?/m1/s1
• InChIKey: BRVSCVHEHVACOS-ZIQZBVCVSA-N
• XLogP: 8.34
• TPSA: 200.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.11
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[3-[(4R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]propoxy]-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-[3-[(4R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 170321942) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(4R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]propoxy]-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-[3-[(4R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]propoxy]-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-[3-[(4R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(OCCC[C@@H]2CCN(CC(=O)Nc3cccc4c(C5CCC(=O)NC5=O)nn(C)c34)CC2(F)F)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-[3-[(4R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is BRVSCVHEHVACOS-ZIQZBVCVSA-N. The full InChI is InChI=1S/C53H51F2N9O7S/c1-30-33(34-18-20-43(58-47(34)51(69)70)64-25-22-31-9-5-12-35(38(31)27-64)49(67)60-52-57-39-14-3-4-17-42(39)72-52)11-7-16-41(30)71-26-8-10-32-23-24-63(29-53(32,54)55)28-45(66)56-40-15-6-13-36-46(61-62(2)48(36)40)37-19-21-44(65)59-50(37)68/h3-7,9,11-18,20,32,37H,8,10,19,21-29H2,1-2H3,(H,56,66)(H,69,70)(H,57,60,67)(H,59,65,68)/t32-,37?/m1/s1.

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(4R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 996.11 g/mol, XLogP of 8.34, 14 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-[3-[3-[(4R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170321942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).