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

C116H128N20O12S2 — CID 170321143

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170321143) has the molecular formula C116H128N20O12S2 and a molecular weight of 2058.56 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]-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-[3-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 170321143
• Molecular Formula: C116H128N20O12S2
• Molecular Weight: 2058.56 g/mol
• Exact Mass: 2056.95
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate
• SMILES: Cc1c(OCCCN2CCN(CC3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O.Cc1c(OCCCN2CCN(CC3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C60H68N10O6S.C56H60N10O6S/c1-38-42(43-19-21-52(62-55(43)58(74)76-60(2,3)4)70-29-25-40-11-8-13-44(47(40)37-70)56(72)64-59-61-48-14-6-7-16-51(48)77-59)12-9-15-50(38)75-34-10-26-67-30-32-68(33-31-67)36-39-23-27-69(28-24-39)41-17-18-45-49(35-41)66(5)65-54(45)46-20-22-53(71)63-57(46)73;1-35-39(40-16-18-49(58-52(40)55(70)71)66-26-22-37-8-5-10-41(44(37)34-66)53(68)60-56-57-45-11-3-4-13-48(45)73-56)9-6-12-47(35)72-31-7-23-63-27-29-64(30-28-63)33-36-20-24-65(25-21-36)38-14-15-42-46(32-38)62(2)61-51(42)43-17-19-50(67)59-54(43)69/h6-9,11-19,21,35,39,46H,10,20,22-34,36-37H2,1-5H3,(H,61,64,72)(H,63,71,73);3-6,8-16,18,32,36,43H,7,17,19-31,33-34H2,1-2H3,(H,70,71)(H,57,60,68)(H,59,67,69)
• InChIKey: VJMSUYDQUJOZPP-UHFFFAOYSA-N
• XLogP: 17.04
• TPSA: 345.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 28
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2058.56
LogP ≤ 5	17.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

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]-3-[3-[3-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]-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-[3-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate (CID 170321143) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]-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-[3-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]-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-[3-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate is Cc1c(OCCCN2CCN(CC3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O.Cc1c(OCCCN2CCN(CC3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3)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-[3-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate?

The InChIKey is VJMSUYDQUJOZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H68N10O6S.C56H60N10O6S/c1-38-42(43-19-21-52(62-55(43)58(74)76-60(2,3)4)70-29-25-40-11-8-13-44(47(40)37-70)56(72)64-59-61-48-14-6-7-16-51(48)77-59)12-9-15-50(38)75-34-10-26-67-30-32-68(33-31-67)36-39-23-27-69(28-24-39)41-17-18-45-49(35-41)66(5)65-54(45)46-20-22-53(71)63-57(46)73;1-35-39(40-16-18-49(58-52(40)55(70)71)66-26-22-37-8-5-10-41(44(37)34-66)53(68)60-56-57-45-11-3-4-13-48(45)73-56)9-6-12-47(35)72-31-7-23-63-27-29-64(30-28-63)33-36-20-24-65(25-21-36)38-14-15-42-46(32-38)62(2)61-51(42)43-17-19-50(67)59-54(43)69/h6-9,11-19,21,35,39,46H,10,20,22-34,36-37H2,1-5H3,(H,61,64,72)(H,63,71,73);3-6,8-16,18,32,36,43H,7,17,19-31,33-34H2,1-2H3,(H,70,71)(H,57,60,68)(H,59,67,69).

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 2058.56 g/mol, XLogP of 17.04, 28 rotatable bonds, 5 hydrogen bond donors, and 29 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-[3-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170321143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).