6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[7-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylic acid

C54H59N9O6S — CID 175630159

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[7-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[7-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 175630159) has the molecular formula C54H59N9O6S and a molecular weight of 962.19 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[7-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]heptoxy]-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-[7-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 175630159
• Molecular Formula: C54H59N9O6S
• Molecular Weight: 962.19 g/mol
• Exact Mass: 961.43
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[7-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: [H]/N=C(/c1ccc(N2CCN(CCCCCCCOc3cccc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)c3C)CC2)cc1NC)C1CCC(=O)NC1=O
• InChI: InChI=1S/C54H59N9O6S/c1-34-37(38-20-22-47(58-50(38)53(67)68)63-26-24-35-12-10-14-39(42(35)33-63)51(65)60-54-57-43-15-6-7-17-46(43)70-54)13-11-16-45(34)69-31-9-5-3-4-8-25-61-27-29-62(30-28-61)36-18-19-40(44(32-36)56-2)49(55)41-21-23-48(64)59-52(41)66/h6-7,10-20,22,32,41,55-56H,3-5,8-9,21,23-31,33H2,1-2H3,(H,67,68)(H,57,60,65)(H,59,64,66)/b55-49-
• InChIKey: AGMAQVWGBBPENI-QUSZJBMESA-N
• XLogP: 8.79
• TPSA: 193.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.19
LogP ≤ 5	8.79
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-[7-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]heptoxy]-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-[7-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 175630159) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[7-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]heptoxy]-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-[7-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]heptoxy]-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-[7-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylic acid is [H]/N=C(/c1ccc(N2CCN(CCCCCCCOc3cccc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)c3C)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-[7-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is AGMAQVWGBBPENI-QUSZJBMESA-N. The full InChI is InChI=1S/C54H59N9O6S/c1-34-37(38-20-22-47(58-50(38)53(67)68)63-26-24-35-12-10-14-39(42(35)33-63)51(65)60-54-57-43-15-6-7-17-46(43)70-54)13-11-16-45(34)69-31-9-5-3-4-8-25-61-27-29-62(30-28-61)36-18-19-40(44(32-36)56-2)49(55)41-21-23-48(64)59-52(41)66/h6-7,10-20,22,32,41,55-56H,3-5,8-9,21,23-31,33H2,1-2H3,(H,67,68)(H,57,60,65)(H,59,64,66)/b55-49-.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[7-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[7-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 962.19 g/mol, XLogP of 8.79, 18 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-[7-[4-[4-(2,6-dioxopiperidine-3-carboximidoyl)-3-(methylamino)phenyl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 175630159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).