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

C59H65N9O6S — CID 170529521

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(2S,6S)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]-2,6-dimethylpiperazin-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-[(2S,6S)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]-2,6-dimethylpiperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 170529521) has the molecular formula C59H65N9O6S and a molecular weight of 1028.29 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(2S,6S)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]-2,6-dimethylpiperazin-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-[(2S,6S)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]-2,6-dimethylpiperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 170529521
• Molecular Formula: C59H65N9O6S
• Molecular Weight: 1028.29 g/mol
• Exact Mass: 1027.48
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(2S,6S)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]-2,6-dimethylpiperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(OC2CCC(CCCCN3[C@@H](C)CN(c4ccc5c([C@@H]6CCC(=O)NC6=O)nn(C)c5c4)C[C@@H]3C)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C59H65N9O6S/c1-35-32-67(40-20-23-45-49(31-40)65(4)64-54(45)46-25-27-53(69)62-57(46)71)33-36(2)68(35)29-8-7-11-38-18-21-41(22-19-38)74-50-16-10-13-42(37(50)3)43-24-26-52(61-55(43)58(72)73)66-30-28-39-12-9-14-44(47(39)34-66)56(70)63-59-60-48-15-5-6-17-51(48)75-59/h5-6,9-10,12-17,20,23-24,26,31,35-36,38,41,46H,7-8,11,18-19,21-22,25,27-30,32-34H2,1-4H3,(H,72,73)(H,60,63,70)(H,62,69,71)/t35-,36-,38?,41?,46-/m0/s1
• InChIKey: OMYKYJCIEOURLM-UBIVDPETSA-N
• XLogP: 10.29
• TPSA: 175.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.29
LogP ≤ 5	10.29
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-[(2S,6S)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]-2,6-dimethylpiperazin-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-[(2S,6S)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]-2,6-dimethylpiperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (CID 170529521) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[(2S,6S)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]-2,6-dimethylpiperazin-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-[(2S,6S)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]-2,6-dimethylpiperazin-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-[(2S,6S)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]-2,6-dimethylpiperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(OC2CCC(CCCCN3[C@@H](C)CN(c4ccc5c([C@@H]6CCC(=O)NC6=O)nn(C)c5c4)C[C@@H]3C)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-[(2S,6S)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]-2,6-dimethylpiperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is OMYKYJCIEOURLM-UBIVDPETSA-N. The full InChI is InChI=1S/C59H65N9O6S/c1-35-32-67(40-20-23-45-49(31-40)65(4)64-54(45)46-25-27-53(69)62-57(46)71)33-36(2)68(35)29-8-7-11-38-18-21-41(22-19-38)74-50-16-10-13-42(37(50)3)43-24-26-52(61-55(43)58(72)73)66-30-28-39-12-9-14-44(47(39)34-66)56(70)63-59-60-48-15-5-6-17-51(48)75-59/h5-6,9-10,12-17,20,23-24,26,31,35-36,38,41,46H,7-8,11,18-19,21-22,25,27-30,32-34H2,1-4H3,(H,72,73)(H,60,63,70)(H,62,69,71)/t35-,36-,38?,41?,46-/m0/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-[(2S,6S)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]-2,6-dimethylpiperazin-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-[(2S,6S)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]-2,6-dimethylpiperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 1028.29 g/mol, XLogP of 10.29, 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-[(2S,6S)-4-[3-[(3S)-2,6-dioxopiperidin-3-yl]-1-methylindazol-6-yl]-2,6-dimethylpiperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170529521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).