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

C56H54FN9O9S — CID 170569091

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-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-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 170569091) has the molecular formula C56H54FN9O9S and a molecular weight of 1048.17 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-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-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 170569091
• Molecular Formula: C56H54FN9O9S
• Molecular Weight: 1048.17 g/mol
• Exact Mass: 1047.37
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(OCCCC2CCN(CC(=O)N3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C56H54FN9O9S/c1-32-35(36-14-16-47(59-50(36)55(73)74)65-21-19-34-8-4-10-37(40(34)30-65)51(69)61-56-58-42-11-2-3-13-46(42)76-56)9-5-12-45(32)75-26-6-7-33-18-20-62(29-33)31-49(68)64-24-22-63(23-25-64)44-28-39-38(27-41(44)57)53(71)66(54(39)72)43-15-17-48(67)60-52(43)70/h2-5,8-14,16,27-28,33,43H,6-7,15,17-26,29-31H2,1H3,(H,73,74)(H,58,61,69)(H,60,67,70)
• InChIKey: KSAWLWOOFDKMNI-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 214.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.17
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
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-[3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-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-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 170569091) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-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-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-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-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(OCCCC2CCN(CC(=O)N3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)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-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is KSAWLWOOFDKMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H54FN9O9S/c1-32-35(36-14-16-47(59-50(36)55(73)74)65-21-19-34-8-4-10-37(40(34)30-65)51(69)61-56-58-42-11-2-3-13-46(42)76-56)9-5-12-45(32)75-26-6-7-33-18-20-62(29-33)31-49(68)64-24-22-63(23-25-64)44-28-39-38(27-41(44)57)53(71)66(54(39)72)43-15-17-48(67)60-52(43)70/h2-5,8-14,16,27-28,33,43H,6-7,15,17-26,29-31H2,1H3,(H,73,74)(H,58,61,69)(H,60,67,70).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-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-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 1048.17 g/mol, XLogP of 6.55, 14 rotatable bonds, 3 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-[3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170569091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).