tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate

C60H68N10O6S — CID 170322011

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170322011) has the molecular formula C60H68N10O6S and a molecular weight of 1057.33 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 170322011
• Molecular Formula: C60H68N10O6S
• Molecular Weight: 1057.33 g/mol
• Exact Mass: 1056.50
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate
• SMILES: Cc1c(OCCCN2CCC(CN3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C60H68N10O6S/c1-38-42(43-19-21-52(62-55(43)58(74)76-60(2,3)4)70-29-25-40-11-8-13-44(47(40)37-70)56(72)64-59-61-48-14-6-7-16-51(48)77-59)12-9-15-50(38)75-34-10-26-67-27-23-39(24-28-67)36-68-30-32-69(33-31-68)41-17-18-45-49(35-41)66(5)65-54(45)46-20-22-53(71)63-57(46)73/h6-9,11-19,21,35,39,46H,10,20,22-34,36-37H2,1-5H3,(H,61,64,72)(H,63,71,73)
• InChIKey: MSDGYAJTRXFNGZ-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 167.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1057.33
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate (CID 170322011) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate is Cc1c(OCCCN2CCC(CN3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate?

The InChIKey is MSDGYAJTRXFNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H68N10O6S/c1-38-42(43-19-21-52(62-55(43)58(74)76-60(2,3)4)70-29-25-40-11-8-13-44(47(40)37-70)56(72)64-59-61-48-14-6-7-16-51(48)77-59)12-9-15-50(38)75-34-10-26-67-27-23-39(24-28-67)36-68-30-32-69(33-31-68)41-17-18-45-49(35-41)66(5)65-54(45)46-20-22-53(71)63-57(46)73/h6-9,11-19,21,35,39,46H,10,20,22-34,36-37H2,1-5H3,(H,61,64,72)(H,63,71,73).

What are the key properties of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate?

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 1057.33 g/mol, XLogP of 9.15, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[4-[[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170322011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).