6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]ethyl]cyclohexyl]-2-methylphenyl]pyridine-2-carboxylic acid

C59H65N9O5S — CID 176887094

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]ethyl]cyclohexyl]-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-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]ethyl]cyclohexyl]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 176887094) has the molecular formula C59H65N9O5S and a molecular weight of 1012.29 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-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]ethyl]cyclohexyl]-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-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]ethyl]cyclohexyl]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 176887094
• Molecular Formula: C59H65N9O5S
• Molecular Weight: 1012.29 g/mol
• Exact Mass: 1011.48
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]ethyl]cyclohexyl]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2c(C(C)(C)C)cc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cccc1C1CCC(CCN2CCN(c3cccc4c(C5CCC(=O)NC5=O)nn(C)c34)CC2)CC1
• InChI: InChI=1S/C59H65N9O5S/c1-35-39(38-21-19-36(20-22-38)25-27-66-29-31-67(32-30-66)47-17-10-15-42-52(64-65(5)54(42)47)43-23-24-50(69)62-56(43)71)12-9-13-40(35)51-45(59(2,3)4)33-49(61-53(51)57(72)73)68-28-26-37-11-8-14-41(44(37)34-68)55(70)63-58-60-46-16-6-7-18-48(46)74-58/h6-18,33,36,38,43H,19-32,34H2,1-5H3,(H,72,73)(H,60,63,70)(H,62,69,71)
• InChIKey: DCDHKKIAMUWGBS-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.29
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]ethyl]cyclohexyl]-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-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]ethyl]cyclohexyl]-2-methylphenyl]pyridine-2-carboxylic acid (CID 176887094) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]ethyl]cyclohexyl]-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-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]ethyl]cyclohexyl]-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-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]ethyl]cyclohexyl]-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(-c2c(C(C)(C)C)cc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cccc1C1CCC(CCN2CCN(c3cccc4c(C5CCC(=O)NC5=O)nn(C)c34)CC2)CC1.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]ethyl]cyclohexyl]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is DCDHKKIAMUWGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H65N9O5S/c1-35-39(38-21-19-36(20-22-38)25-27-66-29-31-67(32-30-66)47-17-10-15-42-52(64-65(5)54(42)47)43-23-24-50(69)62-56(43)71)12-9-13-40(35)51-45(59(2,3)4)33-49(61-53(51)57(72)73)68-28-26-37-11-8-14-41(44(37)34-68)55(70)63-58-60-46-16-6-7-18-48(46)74-58/h6-18,33,36,38,43H,19-32,34H2,1-5H3,(H,72,73)(H,60,63,70)(H,62,69,71).

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-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]ethyl]cyclohexyl]-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-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]ethyl]cyclohexyl]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 1012.29 g/mol, XLogP of 10.37, 11 rotatable bonds, 3 hydrogen bond donors, and 12 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-[4-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]ethyl]cyclohexyl]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 176887094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).