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

C57H62N10O6S — CID 176887087

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[1-[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[1-[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 176887087) has the molecular formula C57H62N10O6S and a molecular weight of 1015.25 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[1-[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidin-4-yl]propoxy]-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-[1-[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 176887087
• Molecular Formula: C57H62N10O6S
• Molecular Weight: 1015.25 g/mol
• Exact Mass: 1014.46
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[1-[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: CCC(Oc1cccc(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c1C)C1CCN(CCN2CCN(c3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)CC2)CC1
• InChI: InChI=1S/C57H62N10O6S/c1-4-47(37-21-24-64(25-22-37)27-28-65-29-31-66(32-30-65)38-15-16-42-46(33-38)63(3)62-52(42)43-18-20-51(68)60-55(43)70)73-48-13-8-10-39(35(48)2)40-17-19-50(59-53(40)56(71)72)67-26-23-36-9-7-11-41(44(36)34-67)54(69)61-57-58-45-12-5-6-14-49(45)74-57/h5-17,19,33,37,43,47H,4,18,20-32,34H2,1-3H3,(H,71,72)(H,58,61,69)(H,60,68,70)
• InChIKey: XWODFBNRDIZDER-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 178.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.25
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[1-[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidin-4-yl]propoxy]-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-[1-[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 176887087) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[1-[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidin-4-yl]propoxy]-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-[1-[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidin-4-yl]propoxy]-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-[1-[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid is CCC(Oc1cccc(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c1C)C1CCN(CCN2CCN(c3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)CC2)CC1.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[1-[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is XWODFBNRDIZDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H62N10O6S/c1-4-47(37-21-24-64(25-22-37)27-28-65-29-31-66(32-30-65)38-15-16-42-46(33-38)63(3)62-52(42)43-18-20-51(68)60-55(43)70)73-48-13-8-10-39(35(48)2)40-17-19-50(59-53(40)56(71)72)67-26-23-36-9-7-11-41(44(36)34-67)54(69)61-57-58-45-12-5-6-14-49(45)74-57/h5-17,19,33,37,43,47H,4,18,20-32,34H2,1-3H3,(H,71,72)(H,58,61,69)(H,60,68,70).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[1-[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[1-[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 1015.25 g/mol, XLogP of 8.28, 14 rotatable bonds, 3 hydrogen bond donors, and 14 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-[1-[1-[2-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]ethyl]piperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 176887087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).