6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate

C112H116F6N18O14S2 — CID 170321048

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170321048) has the molecular formula C112H116F6N18O14S2 and a molecular weight of 2116.39 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 170321048
• Molecular Formula: C112H116F6N18O14S2
• Molecular Weight: 2116.39 g/mol
• Exact Mass: 2114.83
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate
• SMILES: Cc1c(OCCCN2CCN(CCCOc3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)C(C(F)(F)F)C2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O.Cc1c(OCCCN2CCN(CCCOc3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)C(C(F)(F)F)C2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C58H62F3N9O7S.C54H54F3N9O7S/c1-35-38(39-20-22-49(63-52(39)55(74)77-57(2,3)4)70-27-24-36-12-8-14-40(43(36)33-70)53(72)65-56-62-44-15-6-7-17-47(44)78-56)13-9-16-46(35)76-31-10-25-68-28-29-69(48(34-68)58(59,60)61)26-11-30-75-37-18-19-41-45(32-37)67(5)66-51(41)42-21-23-50(71)64-54(42)73;1-32-35(36-17-19-46(59-49(36)52(70)71)66-24-21-33-9-5-11-37(40(33)30-66)50(68)61-53-58-41-12-3-4-14-44(41)74-53)10-6-13-43(32)73-28-7-22-64-25-26-65(45(31-64)54(55,56)57)23-8-27-72-34-15-16-38-42(29-34)63(2)62-48(38)39-18-20-47(67)60-51(39)69/h6-9,12-20,22,32,42,48H,10-11,21,23-31,33-34H2,1-5H3,(H,62,65,72)(H,64,71,73);3-6,9-17,19,29,39,45H,7-8,18,20-28,30-31H2,1-2H3,(H,70,71)(H,58,61,68)(H,60,67,69)
• InChIKey: ATFKXVVIQGGSSY-UHFFFAOYSA-N
• XLogP: 18.00
• TPSA: 357.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2116.39
LogP ≤ 5	18.00
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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate (CID 170321048) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate is Cc1c(OCCCN2CCN(CCCOc3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)C(C(F)(F)F)C2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O.Cc1c(OCCCN2CCN(CCCOc3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)C(C(F)(F)F)C2)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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate?

The InChIKey is ATFKXVVIQGGSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H62F3N9O7S.C54H54F3N9O7S/c1-35-38(39-20-22-49(63-52(39)55(74)77-57(2,3)4)70-27-24-36-12-8-14-40(43(36)33-70)53(72)65-56-62-44-15-6-7-17-47(44)78-56)13-9-16-46(35)76-31-10-25-68-28-29-69(48(34-68)58(59,60)61)26-11-30-75-37-18-19-41-45(32-37)67(5)66-51(41)42-21-23-50(71)64-54(42)73;1-32-35(36-17-19-46(59-49(36)52(70)71)66-24-21-33-9-5-11-37(40(33)30-66)50(68)61-53-58-41-12-3-4-14-44(41)74-53)10-6-13-43(32)73-28-7-22-64-25-26-65(45(31-64)54(55,56)57)23-8-27-72-34-15-16-38-42(29-34)63(2)62-48(38)39-18-20-47(67)60-51(39)69/h6-9,12-20,22,32,42,48H,10-11,21,23-31,33-34H2,1-5H3,(H,62,65,72)(H,64,71,73);3-6,9-17,19,29,39,45H,7-8,18,20-28,30-31H2,1-2H3,(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-[3-[4-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 2116.39 g/mol, XLogP of 18.00, 32 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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)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-[3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]oxypropyl]-3-(trifluoromethyl)piperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170321048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).