tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate

C61H65FN8O8S — CID 170312875

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170312875) has the molecular formula C61H65FN8O8S and a molecular weight of 1089.30 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 170312875
• Molecular Formula: C61H65FN8O8S
• Molecular Weight: 1089.30 g/mol
• Exact Mass: 1088.46
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate
• SMILES: Cc1c(OC2CCC(CCCCN3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C61H65FN8O8S/c1-36-40(41-22-24-52(64-54(41)59(76)78-61(2,3)4)69-28-26-38-12-9-14-42(45(38)35-69)55(72)66-60-63-47-15-5-6-17-51(47)79-60)13-10-16-50(36)77-39-20-18-37(19-21-39)11-7-8-27-67-29-31-68(32-30-67)49-34-44-43(33-46(49)62)57(74)70(58(44)75)48-23-25-53(71)65-56(48)73/h5-6,9-10,12-17,22,24,33-34,37,39,48H,7-8,11,18-21,23,25-32,35H2,1-4H3,(H,63,66,72)(H,65,71,73)
• InChIKey: IHVOUKQCDKNYEY-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 183.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.30
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	2
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 tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate (CID 170312875) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate is Cc1c(OC2CCC(CCCCN3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate?

The InChIKey is IHVOUKQCDKNYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H65FN8O8S/c1-36-40(41-22-24-52(64-54(41)59(76)78-61(2,3)4)69-28-26-38-12-9-14-42(45(38)35-69)55(72)66-60-63-47-15-5-6-17-51(47)79-60)13-10-16-50(36)77-39-20-18-37(19-21-39)11-7-8-27-67-29-31-68(32-30-67)49-34-44-43(33-46(49)62)57(74)70(58(44)75)48-23-25-53(71)65-56(48)73/h5-6,9-10,12-17,22,24,33-34,37,39,48H,7-8,11,18-21,23,25-32,35H2,1-4H3,(H,63,66,72)(H,65,71,73).

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

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 1089.30 g/mol, XLogP of 9.91, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170312875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).