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-methylindazol-6-yl]-2,2-dimethylpiperazin-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-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate

C120H134N18O12S2 — CID 170322335

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-methylindazol-6-yl]-2,2-dimethylpiperazin-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-methylindazol-6-yl]-2,2-dimethylpiperazin-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-methylindazol-6-yl]-2,2-dimethylpiperazin-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-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170322335) has the molecular formula C120H134N18O12S2 and a molecular weight of 2084.64 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-methylindazol-6-yl]-2,2-dimethylpiperazin-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-methylindazol-6-yl]-2,2-dimethylpiperazin-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-methylindazol-6-yl]-2,2-dimethylpiperazin-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-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 170322335
• Molecular Formula: C120H134N18O12S2
• Molecular Weight: 2084.64 g/mol
• Exact Mass: 2082.99
• 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-methylindazol-6-yl]-2,2-dimethylpiperazin-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-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate
• SMILES: Cc1c(OC2CCC(CCCN3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3(C)C)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O.Cc1c(OC2CCC(CCCN3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3(C)C)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C62H71N9O6S.C58H63N9O6S/c1-38-43(44-26-28-53(64-56(44)59(75)77-61(2,3)4)69-32-30-40-14-10-16-45(48(40)36-69)57(73)66-60-63-49-17-8-9-19-52(49)78-60)15-11-18-51(38)76-42-23-20-39(21-24-42)13-12-31-71-34-33-70(37-62(71,5)6)41-22-25-46-50(35-41)68(7)67-55(46)47-27-29-54(72)65-58(47)74;1-35-40(41-23-25-50(60-53(41)56(71)72)65-29-27-37-11-7-13-42(45(37)33-65)54(69)62-57-59-46-14-5-6-16-49(46)74-57)12-8-15-48(35)73-39-20-17-36(18-21-39)10-9-28-67-31-30-66(34-58(67,2)3)38-19-22-43-47(32-38)64(4)63-52(43)44-24-26-51(68)61-55(44)70/h8-11,14-19,22,25-26,28,35,39,42,47H,12-13,20-21,23-24,27,29-34,36-37H2,1-7H3,(H,63,66,73)(H,65,72,74);5-8,11-16,19,22-23,25,32,36,39,44H,9-10,17-18,20-21,24,26-31,33-34H2,1-4H3,(H,71,72)(H,59,62,69)(H,61,68,70)
• InChIKey: HKFUKVJVFXKWGS-UHFFFAOYSA-N
• XLogP: 21.07
• TPSA: 339.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2084.64
LogP ≤ 5	21.07
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-methylindazol-6-yl]-2,2-dimethylpiperazin-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-methylindazol-6-yl]-2,2-dimethylpiperazin-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-methylindazol-6-yl]-2,2-dimethylpiperazin-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-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate (CID 170322335) 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-methylindazol-6-yl]-2,2-dimethylpiperazin-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-methylindazol-6-yl]-2,2-dimethylpiperazin-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-methylindazol-6-yl]-2,2-dimethylpiperazin-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-methylindazol-6-yl]-2,2-dimethylpiperazin-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-methylindazol-6-yl]-2,2-dimethylpiperazin-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-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate is Cc1c(OC2CCC(CCCN3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3(C)C)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O.Cc1c(OC2CCC(CCCN3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3(C)C)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C.

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-methylindazol-6-yl]-2,2-dimethylpiperazin-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-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate?

The InChIKey is HKFUKVJVFXKWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H71N9O6S.C58H63N9O6S/c1-38-43(44-26-28-53(64-56(44)59(75)77-61(2,3)4)69-32-30-40-14-10-16-45(48(40)36-69)57(73)66-60-63-49-17-8-9-19-52(49)78-60)15-11-18-51(38)76-42-23-20-39(21-24-42)13-12-31-71-34-33-70(37-62(71,5)6)41-22-25-46-50(35-41)68(7)67-55(46)47-27-29-54(72)65-58(47)74;1-35-40(41-23-25-50(60-53(41)56(71)72)65-29-27-37-11-7-13-42(45(37)33-65)54(69)62-57-59-46-14-5-6-16-49(46)74-57)12-8-15-48(35)73-39-20-17-36(18-21-39)10-9-28-67-31-30-66(34-58(67,2)3)38-19-22-43-47(32-38)64(4)63-52(43)44-24-26-51(68)61-55(44)70/h8-11,14-19,22,25-26,28,35,39,42,47H,12-13,20-21,23-24,27,29-34,36-37H2,1-7H3,(H,63,66,73)(H,65,72,74);5-8,11-16,19,22-23,25,32,36,39,44H,9-10,17-18,20-21,24,26-31,33-34H2,1-4H3,(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-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-2,2-dimethylpiperazin-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-methylindazol-6-yl]-2,2-dimethylpiperazin-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-methylindazol-6-yl]-2,2-dimethylpiperazin-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-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 2084.64 g/mol, XLogP of 21.07, 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-methylindazol-6-yl]-2,2-dimethylpiperazin-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-methylindazol-6-yl]-2,2-dimethylpiperazin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170322335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).