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

C58H63N9O6S — CID 177020854

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2,2-dimethylpropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 177020854) has the molecular formula C58H63N9O6S and a molecular weight of 1014.27 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2,2-dimethylpropyl]cyclohexyl]oxy-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-[4-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2,2-dimethylpropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 177020854
• Molecular Formula: C58H63N9O6S
• Molecular Weight: 1014.27 g/mol
• Exact Mass: 1013.46
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2,2-dimethylpropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1cc(OC2CCC(CC(C)(C)CN3CCN(c4cccc5c(C6CCC(=O)NC6=O)nn(C)c45)CC3)CC2)ccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C58H63N9O6S/c1-35-31-39(19-20-40(35)41-21-23-49(60-52(41)56(71)72)67-26-25-37-9-7-10-42(45(37)33-67)54(69)62-57-59-46-12-5-6-14-48(46)74-57)73-38-17-15-36(16-18-38)32-58(2,3)34-65-27-29-66(30-28-65)47-13-8-11-43-51(63-64(4)53(43)47)44-22-24-50(68)61-55(44)70/h5-14,19-21,23,31,36,38,44H,15-18,22,24-30,32-34H2,1-4H3,(H,71,72)(H,59,62,69)(H,61,68,70)
• InChIKey: ISULUEAIIZLNMK-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 175.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.27
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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]-3-[4-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2,2-dimethylpropyl]cyclohexyl]oxy-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-[4-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2,2-dimethylpropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (CID 177020854) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2,2-dimethylpropyl]cyclohexyl]oxy-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-[4-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2,2-dimethylpropyl]cyclohexyl]oxy-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-[4-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2,2-dimethylpropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is Cc1cc(OC2CCC(CC(C)(C)CN3CCN(c4cccc5c(C6CCC(=O)NC6=O)nn(C)c45)CC3)CC2)ccc1-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-[4-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2,2-dimethylpropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is ISULUEAIIZLNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H63N9O6S/c1-35-31-39(19-20-40(35)41-21-23-49(60-52(41)56(71)72)67-26-25-37-9-7-10-42(45(37)33-67)54(69)62-57-59-46-12-5-6-14-48(46)74-57)73-38-17-15-36(16-18-38)32-58(2,3)34-65-27-29-66(30-28-65)47-13-8-11-43-51(63-64(4)53(43)47)44-22-24-50(68)61-55(44)70/h5-14,19-21,23,31,36,38,44H,15-18,22,24-30,32-34H2,1-4H3,(H,71,72)(H,59,62,69)(H,61,68,70).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2,2-dimethylpropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2,2-dimethylpropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 1014.27 g/mol, XLogP of 9.76, 13 rotatable bonds, 3 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]-3-[4-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]-2,2-dimethylpropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 177020854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).