tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-2-methylphenyl]pyridine-2-carboxylate

C58H63N9O7S — CID 170321043

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-2-methylphenyl]pyridine-2-carboxylate

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170321043) has the molecular formula C58H63N9O7S and a molecular weight of 1030.26 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-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-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 170321043
• Molecular Formula: C58H63N9O7S
• Molecular Weight: 1030.26 g/mol
• Exact Mass: 1029.46
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-2-methylphenyl]pyridine-2-carboxylate
• SMILES: Cc1c(OC(C)CCC2CCN(CC(=O)Nc3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C58H63N9O7S/c1-34(17-18-36-25-28-66(29-26-36)33-51(69)59-38-19-20-42-46(31-38)65(6)64-52(42)43-22-24-50(68)62-55(43)71)73-47-15-10-12-39(35(47)2)40-21-23-49(61-53(40)56(72)74-58(3,4)5)67-30-27-37-11-9-13-41(44(37)32-67)54(70)63-57-60-45-14-7-8-16-48(45)75-57/h7-16,19-21,23,31,34,36,43H,17-18,22,24-30,32-33H2,1-6H3,(H,59,69)(H,60,63,70)(H,62,68,71)
• InChIKey: TVSHKJNPVQPXDB-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 189.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.26
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	3
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-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-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-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-2-methylphenyl]pyridine-2-carboxylate (CID 170321043) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-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-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-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-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-2-methylphenyl]pyridine-2-carboxylate is Cc1c(OC(C)CCC2CCN(CC(=O)Nc3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)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-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-2-methylphenyl]pyridine-2-carboxylate?

The InChIKey is TVSHKJNPVQPXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H63N9O7S/c1-34(17-18-36-25-28-66(29-26-36)33-51(69)59-38-19-20-42-46(31-38)65(6)64-52(42)43-22-24-50(68)62-55(43)71)73-47-15-10-12-39(35(47)2)40-21-23-49(61-53(40)56(72)74-58(3,4)5)67-30-27-37-11-9-13-41(44(37)32-67)54(70)63-57-60-45-14-7-8-16-48(45)75-57/h7-16,19-21,23,31,34,36,43H,17-18,22,24-30,32-33H2,1-6H3,(H,59,69)(H,60,63,70)(H,62,68,71).

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

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 1030.26 g/mol, XLogP of 9.74, 14 rotatable bonds, 3 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-[4-[1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-4-yl]butan-2-yloxy]-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170321043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).