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

C118H130N18O12S2 — CID 170321747

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1,5-dimethylindazol-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1,5-dimethylindazol-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170321747) has the molecular formula C118H130N18O12S2 and a molecular weight of 2056.59 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1,5-dimethylindazol-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1,5-dimethylindazol-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1,5-dimethylindazol-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1,5-dimethylindazol-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 170321747
• Molecular Formula: C118H130N18O12S2
• Molecular Weight: 2056.59 g/mol
• Exact Mass: 2054.96
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1,5-dimethylindazol-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1,5-dimethylindazol-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate
• SMILES: Cc1cc2c(C3CCC(=O)NC3=O)nn(C)c2cc1N1CCN(CCCC2CCC(Oc3cccc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)c3C)CC2)CC1.Cc1cc2c(C3CCC(=O)NC3=O)nn(C)c2cc1N1CCN(CCCC2CCC(Oc3cccc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)OC(C)(C)C)c3C)CC2)CC1
• InChI: InChI=1S/C61H69N9O6S.C57H61N9O6S/c1-37-34-46-50(67(6)66-55(46)45-24-26-54(71)64-58(45)73)35-49(37)69-32-30-68(31-33-69)28-11-12-39-19-21-41(22-20-39)75-51-17-10-14-42(38(51)2)43-23-25-53(63-56(43)59(74)76-61(3,4)5)70-29-27-40-13-9-15-44(47(40)36-70)57(72)65-60-62-48-16-7-8-18-52(48)77-60;1-34-31-43-47(63(3)62-52(43)42-21-23-51(67)60-55(42)69)32-46(34)65-29-27-64(28-30-65)25-8-9-36-16-18-38(19-17-36)72-48-14-7-11-39(35(48)2)40-20-22-50(59-53(40)56(70)71)66-26-24-37-10-6-12-41(44(37)33-66)54(68)61-57-58-45-13-4-5-15-49(45)73-57/h7-10,13-18,23,25,34-35,39,41,45H,11-12,19-22,24,26-33,36H2,1-6H3,(H,62,65,72)(H,64,71,73);4-7,10-15,20,22,31-32,36,38,42H,8-9,16-19,21,23-30,33H2,1-3H3,(H,70,71)(H,58,61,68)(H,60,67,69)
• InChIKey: OJLWCWFFZYFQBJ-UHFFFAOYSA-N
• XLogP: 20.13
• TPSA: 339.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2056.59
LogP ≤ 5	20.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

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-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1,5-dimethylindazol-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1,5-dimethylindazol-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1,5-dimethylindazol-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1,5-dimethylindazol-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate (CID 170321747) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1,5-dimethylindazol-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1,5-dimethylindazol-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate.

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

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1,5-dimethylindazol-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1,5-dimethylindazol-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate is Cc1cc2c(C3CCC(=O)NC3=O)nn(C)c2cc1N1CCN(CCCC2CCC(Oc3cccc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)c3C)CC2)CC1.Cc1cc2c(C3CCC(=O)NC3=O)nn(C)c2cc1N1CCN(CCCC2CCC(Oc3cccc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)OC(C)(C)C)c3C)CC2)CC1.

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

The InChIKey is OJLWCWFFZYFQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H69N9O6S.C57H61N9O6S/c1-37-34-46-50(67(6)66-55(46)45-24-26-54(71)64-58(45)73)35-49(37)69-32-30-68(31-33-69)28-11-12-39-19-21-41(22-20-39)75-51-17-10-14-42(38(51)2)43-23-25-53(63-56(43)59(74)76-61(3,4)5)70-29-27-40-13-9-15-44(47(40)36-70)57(72)65-60-62-48-16-7-8-18-52(48)77-60;1-34-31-43-47(63(3)62-52(43)42-21-23-51(67)60-55(42)69)32-46(34)65-29-27-64(28-30-65)25-8-9-36-16-18-38(19-17-36)72-48-14-7-11-39(35(48)2)40-20-22-50(59-53(40)56(70)71)66-26-24-37-10-6-12-41(44(37)33-66)54(68)61-57-58-45-13-4-5-15-49(45)73-57/h7-10,13-18,23,25,34-35,39,41,45H,11-12,19-22,24,26-33,36H2,1-6H3,(H,62,65,72)(H,64,71,73);4-7,10-15,20,22,31-32,36,38,42H,8-9,16-19,21,23-30,33H2,1-3H3,(H,70,71)(H,58,61,68)(H,60,67,69).

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1,5-dimethylindazol-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1,5-dimethylindazol-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 2056.59 g/mol, XLogP of 20.13, 26 rotatable bonds, 5 hydrogen bond donors, and 27 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-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1,5-dimethylindazol-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1,5-dimethylindazol-6-yl]piperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170321747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).