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

C58H63N9O6S — CID 170379398

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-methylpiperazin-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-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-methylpiperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 170379398) has the molecular formula C58H63N9O6S and a molecular weight of 1014.27 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-methylpiperazin-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-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-methylpiperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 170379398
• Molecular Formula: C58H63N9O6S
• Molecular Weight: 1014.27 g/mol
• Exact Mass: 1013.46
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-methylpiperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(OC2CCC(CCCCN3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)C(C)C3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C58H63N9O6S/c1-35-33-65(30-31-67(35)39-19-22-44-48(32-39)64(3)63-53(44)45-24-26-52(68)61-56(45)70)28-7-6-10-37-17-20-40(21-18-37)73-49-15-9-12-41(36(49)2)42-23-25-51(60-54(42)57(71)72)66-29-27-38-11-8-13-43(46(38)34-66)55(69)62-58-59-47-14-4-5-16-50(47)74-58/h4-5,8-9,11-16,19,22-23,25,32,35,37,40,45H,6-7,10,17-18,20-21,24,26-31,33-34H2,1-3H3,(H,71,72)(H,59,62,69)(H,61,68,70)
• InChIKey: MGBQSNGLEKOMJV-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 175.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.27
LogP ≤ 5	9.91
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-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-methylpiperazin-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-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-methylpiperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (CID 170379398) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-methylpiperazin-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-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-methylpiperazin-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-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-methylpiperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(OC2CCC(CCCCN3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)C(C)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-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-methylpiperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is MGBQSNGLEKOMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H63N9O6S/c1-35-33-65(30-31-67(35)39-19-22-44-48(32-39)64(3)63-53(44)45-24-26-52(68)61-56(45)70)28-7-6-10-37-17-20-40(21-18-37)73-49-15-9-12-41(36(49)2)42-23-25-51(60-54(42)57(71)72)66-29-27-38-11-8-13-43(46(38)34-66)55(69)62-58-59-47-14-4-5-16-50(47)74-58/h4-5,8-9,11-16,19,22-23,25,32,35,37,40,45H,6-7,10,17-18,20-21,24,26-31,33-34H2,1-3H3,(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-[4-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-methylpiperazin-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-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-methylpiperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 1014.27 g/mol, XLogP of 9.91, 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-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]-3-methylpiperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170379398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).