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

C60H61N9O6S — CID 170321634

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

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170321634) has the molecular formula C60H61N9O6S and a molecular weight of 1036.27 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-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-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-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 170321634
• Molecular Formula: C60H61N9O6S
• Molecular Weight: 1036.27 g/mol
• Exact Mass: 1035.45
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate
• SMILES: Cc1c(Oc2cccc(CCCN3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3)c2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C60H61N9O6S/c1-37-42(43-23-25-52(62-55(43)58(73)75-60(2,3)4)69-29-27-39-14-9-17-44(47(39)36-69)56(71)64-59-61-48-18-6-7-20-51(48)76-59)16-10-19-50(37)74-41-15-8-12-38(34-41)13-11-28-67-30-32-68(33-31-67)40-21-22-45-49(35-40)66(5)65-54(45)46-24-26-53(70)63-57(46)72/h6-10,12,14-23,25,34-35,46H,11,13,24,26-33,36H2,1-5H3,(H,61,64,71)(H,63,70,72)
• InChIKey: RTSVVFAKGMMWRC-UHFFFAOYSA-N
• XLogP: 10.39
• TPSA: 164.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1036.27
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-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-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate (CID 170321634) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-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-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-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-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate is Cc1c(Oc2cccc(CCCN3CCN(c4ccc5c(C6CCC(=O)NC6=O)nn(C)c5c4)CC3)c2)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-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate?

The InChIKey is RTSVVFAKGMMWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H61N9O6S/c1-37-42(43-23-25-52(62-55(43)58(73)75-60(2,3)4)69-29-27-39-14-9-17-44(47(39)36-69)56(71)64-59-61-48-18-6-7-20-51(48)76-59)16-10-19-50(37)74-41-15-8-12-38(34-41)13-11-28-67-30-32-68(33-31-67)40-21-22-45-49(35-40)66(5)65-54(45)46-24-26-53(70)63-57(46)72/h6-10,12,14-23,25,34-35,46H,11,13,24,26-33,36H2,1-5H3,(H,61,64,71)(H,63,70,72).

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-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate?

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 1036.27 g/mol, XLogP of 10.39, 13 rotatable bonds, 2 hydrogen bond donors, and 14 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-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170321634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).