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

C51H56N10O7S — CID 177020335

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]propoxy]cyclohexyl]pyridine-2-carboxylic acid (PubChem CID 177020335) has the molecular formula C51H56N10O7S and a molecular weight of 953.14 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]propoxy]cyclohexyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]propoxy]cyclohexyl]pyridine-2-carboxylic acid
• PubChem CID: 177020335
• Molecular Formula: C51H56N10O7S
• Molecular Weight: 953.14 g/mol
• Exact Mass: 952.41
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]propoxy]cyclohexyl]pyridine-2-carboxylic acid
• SMILES: Cn1nc(C2CCC(=O)NC2=O)c2ccc(NC(=O)CN3CCN(CCCOC4CCC(c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)CC4)CC3)cc21
• InChI: InChI=1S/C51H56N10O7S/c1-58-41-28-33(12-15-37(41)46(57-58)38-17-19-44(62)55-49(38)65)52-45(63)30-60-25-23-59(24-26-60)21-5-27-68-34-13-10-32(11-14-34)35-16-18-43(54-47(35)50(66)67)61-22-20-31-6-4-7-36(39(31)29-61)48(64)56-51-53-40-8-2-3-9-42(40)69-51/h2-4,6-9,12,15-16,18,28,32,34,38H,5,10-11,13-14,17,19-27,29-30H2,1H3,(H,52,63)(H,66,67)(H,53,56,64)(H,55,62,65)
• InChIKey: NTZMOWGVHDRHRF-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 204.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.14
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[4-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]propoxy]cyclohexyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]propoxy]cyclohexyl]pyridine-2-carboxylic acid (CID 177020335) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]propoxy]cyclohexyl]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-[4-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]propoxy]cyclohexyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]propoxy]cyclohexyl]pyridine-2-carboxylic acid is Cn1nc(C2CCC(=O)NC2=O)c2ccc(NC(=O)CN3CCN(CCCOC4CCC(c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)CC4)CC3)cc21.

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

The InChIKey is NTZMOWGVHDRHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H56N10O7S/c1-58-41-28-33(12-15-37(41)46(57-58)38-17-19-44(62)55-49(38)65)52-45(63)30-60-25-23-59(24-26-60)21-5-27-68-34-13-10-32(11-14-34)35-16-18-43(54-47(35)50(66)67)61-22-20-31-6-4-7-36(39(31)29-61)48(64)56-51-53-40-8-2-3-9-42(40)69-51/h2-4,6-9,12,15-16,18,28,32,34,38H,5,10-11,13-14,17,19-27,29-30H2,1H3,(H,52,63)(H,66,67)(H,53,56,64)(H,55,62,65).

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]propoxy]cyclohexyl]pyridine-2-carboxylic acid has a molecular weight of 953.14 g/mol, XLogP of 6.30, 14 rotatable bonds, 4 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-[4-[3-[4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperazin-1-yl]propoxy]cyclohexyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 177020335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).