6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[3-[(3R,5S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid

C58H64N10O7S — CID 176886921

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[3-[(3R,5S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[3-[(3R,5S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 176886921) has the molecular formula C58H64N10O7S and a molecular weight of 1045.28 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[3-[(3R,5S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[3-[(3R,5S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 176886921
• Molecular Formula: C58H64N10O7S
• Molecular Weight: 1045.28 g/mol
• Exact Mass: 1044.47
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[3-[(3R,5S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1c(OCCCN2C[C@@H](C)N(CC(=O)Nc3cccc4c(C5CCC(=O)NC5=O)nn(C)c34)[C@@H](C)C2)cccc1-c1c(C(C)(C)C)cc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
• InChI: InChI=1S/C58H64N10O7S/c1-33-29-66(30-34(2)68(33)32-49(70)59-44-19-11-17-39-51(64-65(7)53(39)44)40-22-23-48(69)62-55(40)72)25-13-27-75-45-20-12-15-37(35(45)3)50-42(58(4,5)6)28-47(61-52(50)56(73)74)67-26-24-36-14-10-16-38(41(36)31-67)54(71)63-57-60-43-18-8-9-21-46(43)76-57/h8-12,14-21,28,33-34,40H,13,22-27,29-32H2,1-7H3,(H,59,70)(H,73,74)(H,60,63,71)(H,62,69,72)/t33-,34+,40?
• InChIKey: WCNYTMNAHUNSDK-RMDMJGLRSA-N
• XLogP: 8.69
• TPSA: 204.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.28
LogP ≤ 5	8.69
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]-4-tert-butyl-3-[3-[3-[(3R,5S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[3-[(3R,5S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 176886921) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[3-[(3R,5S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]propoxy]-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]-4-tert-butyl-3-[3-[3-[(3R,5S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[3-[(3R,5S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid is Cc1c(OCCCN2C[C@@H](C)N(CC(=O)Nc3cccc4c(C5CCC(=O)NC5=O)nn(C)c34)[C@@H](C)C2)cccc1-c1c(C(C)(C)C)cc(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]-4-tert-butyl-3-[3-[3-[(3R,5S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is WCNYTMNAHUNSDK-RMDMJGLRSA-N. The full InChI is InChI=1S/C58H64N10O7S/c1-33-29-66(30-34(2)68(33)32-49(70)59-44-19-11-17-39-51(64-65(7)53(39)44)40-22-23-48(69)62-55(40)72)25-13-27-75-45-20-12-15-37(35(45)3)50-42(58(4,5)6)28-47(61-52(50)56(73)74)67-26-24-36-14-10-16-38(41(36)31-67)54(71)63-57-60-43-18-8-9-21-46(43)76-57/h8-12,14-21,28,33-34,40H,13,22-27,29-32H2,1-7H3,(H,59,70)(H,73,74)(H,60,63,71)(H,62,69,72)/t33-,34+,40?.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[3-[(3R,5S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-tert-butyl-3-[3-[3-[(3R,5S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 1045.28 g/mol, XLogP of 8.69, 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]-4-tert-butyl-3-[3-[3-[(3R,5S)-4-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]amino]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 176886921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).