6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[3-[1-[2-[[3-(2,6-dihydroxypiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]propylamino]-2-methylphenyl]pyridine-2-carboxylic acid

C53H58N10O6S — CID 177020488

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[3-[1-[2-[[3-(2,6-dihydroxypiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]propylamino]-2-methylphenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[3-[1-[2-[[3-(2,6-dihydroxypiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]propylamino]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 177020488) has the molecular formula C53H58N10O6S and a molecular weight of 963.18 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[3-[1-[2-[[3-(2,6-dihydroxypiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]propylamino]-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-[4-[3-[1-[2-[[3-(2,6-dihydroxypiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]propylamino]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 177020488
• Molecular Formula: C53H58N10O6S
• Molecular Weight: 963.18 g/mol
• Exact Mass: 962.43
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[3-[1-[2-[[3-(2,6-dihydroxypiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]propylamino]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1cc(NCCCC2CCN(CC(=O)Nc3ccc4c(C5CCC(O)NC5O)nn(C)c4c3)CC2)ccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C53H58N10O6S/c1-31-27-34(54-23-6-7-32-20-24-62(25-21-32)30-47(65)55-35-13-15-39-43(28-35)61(2)60-48(39)40-17-19-46(64)58-51(40)67)12-14-36(31)37-16-18-45(57-49(37)52(68)69)63-26-22-33-8-5-9-38(41(33)29-63)50(66)59-53-56-42-10-3-4-11-44(42)70-53/h3-5,8-16,18,27-28,32,40,46,51,54,58,64,67H,6-7,17,19-26,29-30H2,1-2H3,(H,55,65)(H,68,69)(H,56,59,66)
• InChIKey: CUSDAAFFIVEADW-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 210.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	963.18
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[1-[2-[[3-(2,6-dihydroxypiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]propylamino]-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-[4-[3-[1-[2-[[3-(2,6-dihydroxypiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]propylamino]-2-methylphenyl]pyridine-2-carboxylic acid (CID 177020488) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[3-[1-[2-[[3-(2,6-dihydroxypiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]propylamino]-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-[4-[3-[1-[2-[[3-(2,6-dihydroxypiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]propylamino]-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-[4-[3-[1-[2-[[3-(2,6-dihydroxypiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]propylamino]-2-methylphenyl]pyridine-2-carboxylic acid is Cc1cc(NCCCC2CCN(CC(=O)Nc3ccc4c(C5CCC(O)NC5O)nn(C)c4c3)CC2)ccc1-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-[4-[3-[1-[2-[[3-(2,6-dihydroxypiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]propylamino]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is CUSDAAFFIVEADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H58N10O6S/c1-31-27-34(54-23-6-7-32-20-24-62(25-21-32)30-47(65)55-35-13-15-39-43(28-35)61(2)60-48(39)40-17-19-46(64)58-51(40)67)12-14-36(31)37-16-18-45(57-49(37)52(68)69)63-26-22-33-8-5-9-38(41(33)29-63)50(66)59-53-56-42-10-3-4-11-44(42)70-53/h3-5,8-16,18,27-28,32,40,46,51,54,58,64,67H,6-7,17,19-26,29-30H2,1-2H3,(H,55,65)(H,68,69)(H,56,59,66).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[3-[1-[2-[[3-(2,6-dihydroxypiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]propylamino]-2-methylphenyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[4-[3-[1-[2-[[3-(2,6-dihydroxypiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]propylamino]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 963.18 g/mol, XLogP of 7.71, 14 rotatable bonds, 7 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-[1-[2-[[3-(2,6-dihydroxypiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]propylamino]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 177020488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).