6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid

C56H53N9O6S — CID 170322240

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]phenoxy]-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 170322240) has the molecular formula C56H53N9O6S and a molecular weight of 980.16 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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]phenoxy]-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 170322240
• Molecular Formula: C56H53N9O6S
• Molecular Weight: 980.16 g/mol
• Exact Mass: 979.38
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(Oc2ccc(CCCN3CCN(c4cccc5c(C6CCC(=O)NC6=O)nn(C)c45)CC3)cc2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C56H53N9O6S/c1-34-38(39-22-24-48(58-51(39)55(69)70)65-28-26-36-10-5-12-40(43(36)33-65)53(67)60-56-57-44-14-3-4-17-47(44)72-56)11-7-16-46(34)71-37-20-18-35(19-21-37)9-8-27-63-29-31-64(32-30-63)45-15-6-13-41-50(61-62(2)52(41)45)42-23-25-49(66)59-54(42)68/h3-7,10-22,24,42H,8-9,23,25-33H2,1-2H3,(H,69,70)(H,57,60,67)(H,59,66,68)
• InChIKey: LSPCCNYONVBMAE-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 175.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.16
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]phenoxy]-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 170322240) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]phenoxy]-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]phenoxy]-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(Oc2ccc(CCCN3CCN(c4cccc5c(C6CCC(=O)NC6=O)nn(C)c45)CC3)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-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is LSPCCNYONVBMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H53N9O6S/c1-34-38(39-22-24-48(58-51(39)55(69)70)65-28-26-36-10-5-12-40(43(36)33-65)53(67)60-56-57-44-14-3-4-17-47(44)72-56)11-7-16-46(34)71-37-20-18-35(19-21-37)9-8-27-63-29-31-64(32-30-63)45-15-6-13-41-50(61-62(2)52(41)45)42-23-25-49(66)59-54(42)68/h3-7,10-22,24,42H,8-9,23,25-33H2,1-2H3,(H,69,70)(H,57,60,67)(H,59,66,68).

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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]phenoxy]-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-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 980.16 g/mol, XLogP of 9.13, 13 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-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170322240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).