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

C56H58N8O6S — CID 170321403

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 170321403) has the molecular formula C56H58N8O6S and a molecular weight of 971.20 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]cyclohexyl]oxy-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-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 170321403
• Molecular Formula: C56H58N8O6S
• Molecular Weight: 971.20 g/mol
• Exact Mass: 970.42
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(OC2CCC(CCCN3CC[C@@H](c4cccc5c(C6CCC(=O)NC6=O)nn(C)c45)C3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C56H58N8O6S/c1-33-38(40-22-24-48(58-51(40)55(68)69)64-30-27-35-10-5-13-41(44(35)32-64)53(66)60-56-57-45-15-3-4-17-47(45)71-56)11-7-16-46(33)70-37-20-18-34(19-21-37)9-8-28-63-29-26-36(31-63)39-12-6-14-42-50(61-62(2)52(39)42)43-23-25-49(65)59-54(43)67/h3-7,10-17,22,24,34,36-37,43H,8-9,18-21,23,25-32H2,1-2H3,(H,68,69)(H,57,60,66)(H,59,65,67)/t34?,36-,37?,43?/m1/s1
• InChIKey: BXDJBIHRADZIAE-CSSZIVQOSA-N
• XLogP: 9.79
• TPSA: 171.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.20
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]cyclohexyl]oxy-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-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid (CID 170321403) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]cyclohexyl]oxy-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-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]cyclohexyl]oxy-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-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(OC2CCC(CCCN3CC[C@@H](c4cccc5c(C6CCC(=O)NC6=O)nn(C)c45)C3)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-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is BXDJBIHRADZIAE-CSSZIVQOSA-N. The full InChI is InChI=1S/C56H58N8O6S/c1-33-38(40-22-24-48(58-51(40)55(68)69)64-30-27-35-10-5-13-41(44(35)32-64)53(66)60-56-57-45-15-3-4-17-47(45)71-56)11-7-16-46(33)70-37-20-18-34(19-21-37)9-8-28-63-29-26-36(31-63)39-12-6-14-42-50(61-62(2)52(39)42)43-23-25-49(65)59-54(43)67/h3-7,10-17,22,24,34,36-37,43H,8-9,18-21,23,25-32H2,1-2H3,(H,68,69)(H,57,60,66)(H,59,65,67)/t34?,36-,37?,43?/m1/s1.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[3-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 971.20 g/mol, XLogP of 9.79, 13 rotatable bonds, 3 hydrogen bond donors, and 12 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-[(3S)-3-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]pyrrolidin-1-yl]propyl]cyclohexyl]oxy-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 170321403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).