6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[2-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylic acid

C58H63F2N11O7S — CID 175630589

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[2-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[2-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 175630589) has the molecular formula C58H63F2N11O7S and a molecular weight of 1096.27 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[2-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-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-[3-[4-[2-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 175630589
• Molecular Formula: C58H63F2N11O7S
• Molecular Weight: 1096.27 g/mol
• Exact Mass: 1095.46
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[2-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: [H]/N=C(/c1ccc(N2CCN(C(=O)CN3C(C)CN(CC(F)(F)COc4cccc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)CC3C)CC2)cc1NC)C1CCC(=O)NC1=O
• InChI: InChI=1S/C58H63F2N11O7S/c1-34-28-67(29-35(2)71(34)31-51(73)69-25-23-68(24-26-69)38-15-16-42(46(27-38)62-4)52(61)43-18-20-50(72)65-55(43)75)32-58(59,60)33-78-47-13-8-10-39(36(47)3)40-17-19-49(64-53(40)56(76)77)70-22-21-37-9-7-11-41(44(37)30-70)54(74)66-57-63-45-12-5-6-14-48(45)79-57/h5-17,19,27,34-35,43,61-62H,18,20-26,28-33H2,1-4H3,(H,76,77)(H,63,66,74)(H,65,72,75)/b61-52-
• InChIKey: CDSFADJPHQBNLY-LNTNSUIHSA-N
• XLogP: 7.40
• TPSA: 216.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.27
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-[3-[4-[2-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-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-[3-[4-[2-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 175630589) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[2-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-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-[3-[4-[2-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-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-[3-[4-[2-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylic acid is [H]/N=C(/c1ccc(N2CCN(C(=O)CN3C(C)CN(CC(F)(F)COc4cccc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)CC3C)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-[3-[4-[2-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is CDSFADJPHQBNLY-LNTNSUIHSA-N. The full InChI is InChI=1S/C58H63F2N11O7S/c1-34-28-67(29-35(2)71(34)31-51(73)69-25-23-68(24-26-69)38-15-16-42(46(27-38)62-4)52(61)43-18-20-50(72)65-55(43)75)32-58(59,60)33-78-47-13-8-10-39(36(47)3)40-17-19-49(64-53(40)56(76)77)70-22-21-37-9-7-11-41(44(37)30-70)54(74)66-57-63-45-12-5-6-14-48(45)79-57/h5-17,19,27,34-35,43,61-62H,18,20-26,28-33H2,1-4H3,(H,76,77)(H,63,66,74)(H,65,72,75)/b61-52-.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[2-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[2-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 1096.27 g/mol, XLogP of 7.40, 16 rotatable bonds, 5 hydrogen bond donors, and 15 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-[3-[4-[2-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]-2,2-difluoropropoxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 175630589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).