6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid

C57H57FN8O8S — CID 170312788

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-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-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 170312788) has the molecular formula C57H57FN8O8S and a molecular weight of 1033.20 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-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-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 170312788
• Molecular Formula: C57H57FN8O8S
• Molecular Weight: 1033.20 g/mol
• Exact Mass: 1032.40
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(OCCCC2CCN(CC3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C57H57FN8O8S/c1-33-37(38-14-16-49(60-51(38)56(72)73)65-27-22-36-8-4-10-39(42(36)32-65)52(68)62-57-59-44-11-2-3-13-48(44)75-57)9-5-12-47(33)74-28-6-7-34-18-23-63(24-19-34)31-35-20-25-64(26-21-35)46-30-41-40(29-43(46)58)54(70)66(55(41)71)45-15-17-50(67)61-53(45)69/h2-5,8-14,16,29-30,34-35,45H,6-7,15,17-28,31-32H2,1H3,(H,72,73)(H,59,62,68)(H,61,67,69)
• InChIKey: LZJKJIOVXPODHX-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 194.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.20
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	3
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-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-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-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 170312788) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-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-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-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-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(OCCCC2CCN(CC3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)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-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is LZJKJIOVXPODHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H57FN8O8S/c1-33-37(38-14-16-49(60-51(38)56(72)73)65-27-22-36-8-4-10-39(42(36)32-65)52(68)62-57-59-44-11-2-3-13-48(44)75-57)9-5-12-47(33)74-28-6-7-34-18-23-63(24-19-34)31-35-20-25-64(26-21-35)46-30-41-40(29-43(46)58)54(70)66(55(41)71)45-15-17-50(67)61-53(45)69/h2-5,8-14,16,29-30,34-35,45H,6-7,15,17-28,31-32H2,1H3,(H,72,73)(H,59,62,68)(H,61,67,69).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-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-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 1033.20 g/mol, XLogP of 8.51, 14 rotatable bonds, 3 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-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170312788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).