6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid

C57H61N9O7S — CID 176887036

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 176887036) has the molecular formula C57H61N9O7S and a molecular weight of 1016.24 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-1-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]-4-tert-butyl-3-[3-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 176887036
• Molecular Formula: C57H61N9O7S
• Molecular Weight: 1016.24 g/mol
• Exact Mass: 1015.44
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(OCCCN2CCC(CC(=O)Nc3cccc4c(C5CCC(=O)NC5=O)nn(C)c34)CC2)cccc1-c1c(C(C)(C)C)cc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C57H61N9O7S/c1-33-36(49-41(57(2,3)4)31-46(60-51(49)55(71)72)66-28-24-35-12-8-14-37(40(35)32-66)53(69)62-56-59-42-16-6-7-19-45(42)74-56)13-10-18-44(33)73-29-11-25-65-26-22-34(23-27-65)30-48(68)58-43-17-9-15-38-50(63-64(5)52(38)43)39-20-21-47(67)61-54(39)70/h6-10,12-19,31,34,39H,11,20-30,32H2,1-5H3,(H,58,68)(H,71,72)(H,59,62,69)(H,61,67,70)
• InChIKey: JTRKZRUPJUTTOP-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 200.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.24
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	4
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]-4-tert-butyl-3-[3-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-1-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]-4-tert-butyl-3-[3-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 176887036) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-1-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]-4-tert-butyl-3-[3-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-1-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]-4-tert-butyl-3-[3-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(OCCCN2CCC(CC(=O)Nc3cccc4c(C5CCC(=O)NC5=O)nn(C)c34)CC2)cccc1-c1c(C(C)(C)C)cc(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]-4-tert-butyl-3-[3-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is JTRKZRUPJUTTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H61N9O7S/c1-33-36(49-41(57(2,3)4)31-46(60-51(49)55(71)72)66-28-24-35-12-8-14-37(40(35)32-66)53(69)62-56-59-42-16-6-7-19-45(42)74-56)13-10-18-44(33)73-29-11-25-65-26-22-34(23-27-65)30-48(68)58-43-17-9-15-38-50(63-64(5)52(38)43)39-20-21-47(67)61-54(39)70/h6-10,12-19,31,34,39H,11,20-30,32H2,1-5H3,(H,58,68)(H,71,72)(H,59,62,69)(H,61,67,70).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 1016.24 g/mol, XLogP of 9.39, 14 rotatable bonds, 4 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]-4-tert-butyl-3-[3-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 176887036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).