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

C57H61N9O6S — CID 177020575

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]phenoxy]propyl]pyridine-2-carboxylic acid (PubChem CID 177020575) has the molecular formula C57H61N9O6S and a molecular weight of 1000.24 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]phenoxy]propyl]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-[[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]phenoxy]propyl]pyridine-2-carboxylic acid
• PubChem CID: 177020575
• Molecular Formula: C57H61N9O6S
• Molecular Weight: 1000.24 g/mol
• Exact Mass: 999.45
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]phenoxy]propyl]pyridine-2-carboxylic acid
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCC(CN4CCC(Cc5ccc(OCCCc6ccc(N7CCc8cccc(C(=O)Nc9nc%10ccccc%10s9)c8C7)nc6C(=O)O)cc5)CC4)CC3)cc21
• InChI: InChI=1S/C57H61N9O6S/c1-63-48-33-41(14-17-44(48)53(62-63)45-18-20-51(67)60-55(45)69)65-28-23-38(24-29-65)34-64-26-21-37(22-27-64)32-36-11-15-42(16-12-36)72-31-5-7-40-13-19-50(59-52(40)56(70)71)66-30-25-39-6-4-8-43(46(39)35-66)54(68)61-57-58-47-9-2-3-10-49(47)73-57/h2-4,6,8-17,19,33,37-38,45H,5,7,18,20-32,34-35H2,1H3,(H,70,71)(H,58,61,68)(H,60,67,69)
• InChIKey: AQTSPOXVIXXOKS-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 175.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.24
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[4-[[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]phenoxy]propyl]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-[[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]phenoxy]propyl]pyridine-2-carboxylic acid (CID 177020575) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]phenoxy]propyl]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-[[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]phenoxy]propyl]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-[[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]phenoxy]propyl]pyridine-2-carboxylic acid is Cn1nc(C2CCC(=O)NC2=O)c2ccc(N3CCC(CN4CCC(Cc5ccc(OCCCc6ccc(N7CCc8cccc(C(=O)Nc9nc%10ccccc%10s9)c8C7)nc6C(=O)O)cc5)CC4)CC3)cc21.

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

The InChIKey is AQTSPOXVIXXOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H61N9O6S/c1-63-48-33-41(14-17-44(48)53(62-63)45-18-20-51(67)60-55(45)69)65-28-23-38(24-29-65)34-64-26-21-37(22-27-64)32-36-11-15-42(16-12-36)72-31-5-7-40-13-19-50(59-52(40)56(70)71)66-30-25-39-6-4-8-43(46(39)35-66)54(68)61-57-58-47-9-2-3-10-49(47)73-57/h2-4,6,8-17,19,33,37-38,45H,5,7,18,20-32,34-35H2,1H3,(H,70,71)(H,58,61,68)(H,60,67,69).

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]phenoxy]propyl]pyridine-2-carboxylic acid has a molecular weight of 1000.24 g/mol, XLogP of 8.79, 15 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-[[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]phenoxy]propyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 177020575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).