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

C53H51FN8O8S — CID 170362110

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]hexoxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 170362110) has the molecular formula C53H51FN8O8S and a molecular weight of 979.10 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]hexoxy]-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-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]hexoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 170362110
• Molecular Formula: C53H51FN8O8S
• Molecular Weight: 979.10 g/mol
• Exact Mass: 978.35
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]hexoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(OCCCCCCN2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C53H51FN8O8S/c1-31-33(34-16-18-45(56-47(34)52(68)69)61-22-20-32-10-8-12-35(38(32)30-61)48(64)58-53-55-40-13-4-5-15-44(40)71-53)11-9-14-43(31)70-27-7-3-2-6-21-59-23-25-60(26-24-59)42-29-37-36(28-39(42)54)50(66)62(51(37)67)41-17-19-46(63)57-49(41)65/h4-5,8-16,18,28-29,41H,2-3,6-7,17,19-27,30H2,1H3,(H,68,69)(H,55,58,64)(H,57,63,65)
• InChIKey: WXNTXJUWCZXUQQ-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 194.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.10
LogP ≤ 5	7.48
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-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]hexoxy]-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-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]hexoxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 170362110) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]hexoxy]-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-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]hexoxy]-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-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]hexoxy]-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(OCCCCCCN2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)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-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]hexoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is WXNTXJUWCZXUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H51FN8O8S/c1-31-33(34-16-18-45(56-47(34)52(68)69)61-22-20-32-10-8-12-35(38(32)30-61)48(64)58-53-55-40-13-4-5-15-44(40)71-53)11-9-14-43(31)70-27-7-3-2-6-21-59-23-25-60(26-24-59)42-29-37-36(28-39(42)54)50(66)62(51(37)67)41-17-19-46(63)57-49(41)65/h4-5,8-16,18,28-29,41H,2-3,6-7,17,19-27,30H2,1H3,(H,68,69)(H,55,58,64)(H,57,63,65).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]hexoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]hexoxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 979.10 g/mol, XLogP of 7.48, 15 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-[6-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]hexoxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170362110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).