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

C56H55N9O5S — CID 175633679

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

6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 175633679) has the molecular formula C56H55N9O5S and a molecular weight of 966.18 g/mol. Its IUPAC name is 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 175633679
• Molecular Formula: C56H55N9O5S
• Molecular Weight: 966.18 g/mol
• Exact Mass: 965.40
• IUPAC Name: 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(Oc2ccc(CCCN3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3)cc2)cccc1-c1ccc(N2CCc3cccc(CNc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C56H55N9O5S/c1-35-41(42-21-23-50(59-53(42)55(68)69)65-27-25-37-9-5-10-38(45(37)34-65)33-57-56-58-46-12-3-4-14-49(46)71-56)11-6-13-48(35)70-40-18-15-36(16-19-40)8-7-26-63-28-30-64(31-29-63)39-17-20-43-47(32-39)62(2)61-52(43)44-22-24-51(66)60-54(44)67/h3-6,9-21,23,32,44H,7-8,22,24-31,33-34H2,1-2H3,(H,57,58)(H,68,69)(H,60,66,67)
• InChIKey: NDUPTIACDMYRDZ-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 158.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.18
LogP ≤ 5	9.49
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-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 175633679) is 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(Oc2ccc(CCCN3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3)cc2)cccc1-c1ccc(N2CCc3cccc(CNc4nc5ccccc5s4)c3C2)nc1C(=O)O.

What is the InChIKey of 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is NDUPTIACDMYRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H55N9O5S/c1-35-41(42-21-23-50(59-53(42)55(68)69)65-27-25-37-9-5-10-38(45(37)34-65)33-57-56-58-46-12-3-4-14-49(46)71-56)11-6-13-48(35)70-40-18-15-36(16-19-40)8-7-26-63-28-30-64(31-29-63)39-17-20-43-47(32-39)62(2)61-52(43)44-22-24-51(66)60-54(44)67/h3-6,9-21,23,32,44H,7-8,22,24-31,33-34H2,1-2H3,(H,57,58)(H,68,69)(H,60,66,67).

What are the key properties of 6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

6-[8-[(1,3-benzothiazol-2-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 966.18 g/mol, XLogP of 9.49, 14 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-ylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 175633679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).