tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[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-carboxylate

C57H59F2N9O7S — CID 170428339

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[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-carboxylate

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[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-carboxylate (PubChem CID 170428339) has the molecular formula C57H59F2N9O7S and a molecular weight of 1052.22 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[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-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[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-carboxylate
• PubChem CID: 170428339
• Molecular Formula: C57H59F2N9O7S
• Molecular Weight: 1052.22 g/mol
• Exact Mass: 1051.42
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[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-carboxylate
• SMILES: Cc1c(OCCCC2CCN(CC(=O)Nc3cccc4c(C5CCC(=O)NC5=O)nn(C)c34)CC2(F)F)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C57H59F2N9O7S/c1-33-36(37-21-23-46(62-50(37)54(73)75-56(2,3)4)68-28-25-34-12-8-15-38(41(34)30-68)52(71)64-55-61-42-17-6-7-20-45(42)76-55)14-10-19-44(33)74-29-11-13-35-26-27-67(32-57(35,58)59)31-48(70)60-43-18-9-16-39-49(65-66(5)51(39)43)40-22-24-47(69)63-53(40)72/h6-10,12,14-21,23,35,40H,11,13,22,24-32H2,1-5H3,(H,60,70)(H,61,64,71)(H,63,69,72)
• InChIKey: WUUWALXQQHDGDU-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 189.98 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	1052.22
LogP ≤ 5	9.60
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 tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[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-carboxylate?

The IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[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-carboxylate (CID 170428339) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[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-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-[3-[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-carboxylate?

The canonical SMILES for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[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-carboxylate is Cc1c(OCCCC2CCN(CC(=O)Nc3cccc4c(C5CCC(=O)NC5=O)nn(C)c34)CC2(F)F)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-[3-[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-carboxylate?

The InChIKey is WUUWALXQQHDGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H59F2N9O7S/c1-33-36(37-21-23-46(62-50(37)54(73)75-56(2,3)4)68-28-25-34-12-8-15-38(41(34)30-68)52(71)64-55-61-42-17-6-7-20-45(42)76-55)14-10-19-44(33)74-29-11-13-35-26-27-67(32-57(35,58)59)31-48(70)60-43-18-9-16-39-49(65-66(5)51(39)43)40-22-24-47(69)63-53(40)72/h6-10,12,14-21,23,35,40H,11,13,22,24-32H2,1-5H3,(H,60,70)(H,61,64,71)(H,63,69,72).

What are the key properties of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[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-carboxylate?

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[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-carboxylate has a molecular weight of 1052.22 g/mol, XLogP of 9.60, 14 rotatable bonds, 3 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-[3-[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-carboxylate is sourced from PubChem (CID 170428339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).