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

C58H60F3N9O6S — CID 170321916

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3R)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-(trifluoromethyl)piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 170321916) has the molecular formula C58H60F3N9O6S and a molecular weight of 1068.24 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3R)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-(trifluoromethyl)piperazin-1-yl]butyl]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-[3-[4-[4-[(3R)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-(trifluoromethyl)piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 170321916
• Molecular Formula: C58H60F3N9O6S
• Molecular Weight: 1068.24 g/mol
• Exact Mass: 1067.43
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3R)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-(trifluoromethyl)piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(OC2CCC(CCCCN3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)[C@@H](C(F)(F)F)C3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C58H60F3N9O6S/c1-34-39(40-22-24-50(63-53(40)56(74)75)69-28-26-36-10-7-12-41(44(36)32-69)54(72)65-57-62-45-13-3-4-15-48(45)77-57)11-8-14-47(34)76-38-19-16-35(17-20-38)9-5-6-27-68-29-30-70(49(33-68)58(59,60)61)37-18-21-42-46(31-37)67(2)66-52(42)43-23-25-51(71)64-55(43)73/h3-4,7-8,10-15,18,21-22,24,31,35,38,43,49H,5-6,9,16-17,19-20,23,25-30,32-33H2,1-2H3,(H,74,75)(H,62,65,72)(H,64,71,73)/t35?,38?,43?,49-/m1/s1
• InChIKey: AUAMYVWJYBBTIB-PXXRWRTMSA-N
• XLogP: 10.45
• TPSA: 175.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.24
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[4-[4-[(3R)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-(trifluoromethyl)piperazin-1-yl]butyl]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-[3-[4-[4-[(3R)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-(trifluoromethyl)piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (CID 170321916) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3R)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-(trifluoromethyl)piperazin-1-yl]butyl]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-[3-[4-[4-[(3R)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-(trifluoromethyl)piperazin-1-yl]butyl]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-[3-[4-[4-[(3R)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-(trifluoromethyl)piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(OC2CCC(CCCCN3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)[C@@H](C(F)(F)F)C3)CC2)cccc1-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-[3-[4-[4-[(3R)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-(trifluoromethyl)piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is AUAMYVWJYBBTIB-PXXRWRTMSA-N. The full InChI is InChI=1S/C58H60F3N9O6S/c1-34-39(40-22-24-50(63-53(40)56(74)75)69-28-26-36-10-7-12-41(44(36)32-69)54(72)65-57-62-45-13-3-4-15-48(45)77-57)11-8-14-47(34)76-38-19-16-35(17-20-38)9-5-6-27-68-29-30-70(49(33-68)58(59,60)61)37-18-21-42-46(31-37)67(2)66-52(42)43-23-25-51(71)64-55(43)73/h3-4,7-8,10-15,18,21-22,24,31,35,38,43,49H,5-6,9,16-17,19-20,23,25-30,32-33H2,1-2H3,(H,74,75)(H,62,65,72)(H,64,71,73)/t35?,38?,43?,49-/m1/s1.

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(3R)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-(trifluoromethyl)piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 1068.24 g/mol, XLogP of 10.45, 14 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-[3-[4-[4-[(3R)-4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-(trifluoromethyl)piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170321916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).