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

C56H57F2N9O7S — CID 175631091

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]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-[3-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 175631091) has the molecular formula C56H57F2N9O7S and a molecular weight of 1038.19 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]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-[3-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 175631091
• Molecular Formula: C56H57F2N9O7S
• Molecular Weight: 1038.19 g/mol
• Exact Mass: 1037.41
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: [H]/N=C(/c1ccc(N2CCN(C(=O)C(F)(F)CC3CCC(Oc4cccc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)CC3)CC2)cc1NC)C1CCC(=O)NC1=O
• InChI: InChI=1S/C56H57F2N9O7S/c1-32-37(38-19-21-47(62-50(38)53(71)72)67-24-23-34-7-5-9-39(42(34)31-67)51(69)64-55-61-43-10-3-4-12-46(43)75-55)8-6-11-45(32)74-36-16-13-33(14-17-36)30-56(57,58)54(73)66-27-25-65(26-28-66)35-15-18-40(44(29-35)60-2)49(59)41-20-22-48(68)63-52(41)70/h3-12,15,18-19,21,29,33,36,41,59-60H,13-14,16-17,20,22-28,30-31H2,1-2H3,(H,71,72)(H,61,64,69)(H,63,68,70)/b59-49-
• InChIKey: CFZQWCIZBWZEMI-RVTYQMBTSA-N
• XLogP: 8.95
• TPSA: 210.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.19
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]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-[3-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (CID 175631091) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]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-[3-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]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-[3-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is [H]/N=C(/c1ccc(N2CCN(C(=O)C(F)(F)CC3CCC(Oc4cccc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)CC3)CC2)cc1NC)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-[3-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is CFZQWCIZBWZEMI-RVTYQMBTSA-N. The full InChI is InChI=1S/C56H57F2N9O7S/c1-32-37(38-19-21-47(62-50(38)53(71)72)67-24-23-34-7-5-9-39(42(34)31-67)51(69)64-55-61-43-10-3-4-12-46(43)75-55)8-6-11-45(32)74-36-16-13-33(14-17-36)30-56(57,58)54(73)66-27-25-65(26-28-66)35-15-18-40(44(29-35)60-2)49(59)41-20-22-48(68)63-52(41)70/h3-12,15,18-19,21,29,33,36,41,59-60H,13-14,16-17,20,22-28,30-31H2,1-2H3,(H,71,72)(H,61,64,69)(H,63,68,70)/b59-49-.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]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-[3-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 1038.19 g/mol, XLogP of 8.95, 14 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-[3-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 175631091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).