6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-2-methyl-3-(methylamino)phenyl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid

C58H65N9O6S — CID 175632091

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-2-methyl-3-(methylamino)phenyl]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-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-2-methyl-3-(methylamino)phenyl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 175632091) has the molecular formula C58H65N9O6S and a molecular weight of 1016.28 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-[4-(2,6-dioxopiperidine-3-carboximidoyl)-2-methyl-3-(methylamino)phenyl]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-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-2-methyl-3-(methylamino)phenyl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 175632091
• Molecular Formula: C58H65N9O6S
• Molecular Weight: 1016.28 g/mol
• Exact Mass: 1015.48
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-2-methyl-3-(methylamino)phenyl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: [H]/N=C(/c1ccc(N2CCN(CCCCC3CCC(Oc4cccc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)CC3)CC2)c(C)c1NC)C1CCC(=O)NC1=O
• InChI: InChI=1S/C58H65N9O6S/c1-35-40(41-22-25-50(62-54(41)57(71)72)67-29-27-38-11-8-13-42(45(38)34-67)55(69)64-58-61-46-14-4-5-16-49(46)74-58)12-9-15-48(35)73-39-19-17-37(18-20-39)10-6-7-28-65-30-32-66(33-31-65)47-24-21-43(53(60-3)36(47)2)52(59)44-23-26-51(68)63-56(44)70/h4-5,8-9,11-16,21-22,24-25,37,39,44,59-60H,6-7,10,17-20,23,26-34H2,1-3H3,(H,71,72)(H,61,64,69)(H,63,68,70)/b59-52-
• InChIKey: FDVWTRBNUCEDHD-SIFVNYJGSA-N
• XLogP: 9.88
• TPSA: 193.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.28
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[4-(2,6-dioxopiperidine-3-carboximidoyl)-2-methyl-3-(methylamino)phenyl]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-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-2-methyl-3-(methylamino)phenyl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (CID 175632091) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-2-methyl-3-(methylamino)phenyl]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-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-2-methyl-3-(methylamino)phenyl]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-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-2-methyl-3-(methylamino)phenyl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is [H]/N=C(/c1ccc(N2CCN(CCCCC3CCC(Oc4cccc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)CC3)CC2)c(C)c1NC)C1CCC(=O)NC1=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-[4-(2,6-dioxopiperidine-3-carboximidoyl)-2-methyl-3-(methylamino)phenyl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is FDVWTRBNUCEDHD-SIFVNYJGSA-N. The full InChI is InChI=1S/C58H65N9O6S/c1-35-40(41-22-25-50(62-54(41)57(71)72)67-29-27-38-11-8-13-42(45(38)34-67)55(69)64-58-61-46-14-4-5-16-49(46)74-58)12-9-15-48(35)73-39-19-17-37(18-20-39)10-6-7-28-65-30-32-66(33-31-65)47-24-21-43(53(60-3)36(47)2)52(59)44-23-26-51(68)63-56(44)70/h4-5,8-9,11-16,21-22,24-25,37,39,44,59-60H,6-7,10,17-20,23,26-34H2,1-3H3,(H,71,72)(H,61,64,69)(H,63,68,70)/b59-52-.

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-[4-(2,6-dioxopiperidine-3-carboximidoyl)-2-methyl-3-(methylamino)phenyl]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-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-2-methyl-3-(methylamino)phenyl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 1016.28 g/mol, XLogP of 9.88, 16 rotatable bonds, 5 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-[4-(2,6-dioxopiperidine-3-carboximidoyl)-2-methyl-3-(methylamino)phenyl]piperazin-1-yl]butyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 175632091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).