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

C58H63N9O7S — CID 170320748

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

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170320748) 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-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]butoxy]-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-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 170320748
• 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-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate
• SMILES: Cc1c(OCCCC[C@@H]2CCCN(CC(=O)Nc3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)C2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C58H63N9O7S/c1-35-39(40-23-25-49(61-53(40)56(72)74-58(2,3)4)67-29-27-37-15-10-17-41(44(37)33-67)54(70)63-57-60-45-18-6-7-20-48(45)75-57)16-11-19-47(35)73-30-9-8-13-36-14-12-28-66(32-36)34-51(69)59-38-21-22-42-46(31-38)65(5)64-52(42)43-24-26-50(68)62-55(43)71/h6-7,10-11,15-23,25,31,36,43H,8-9,12-14,24,26-30,32-34H2,1-5H3,(H,59,69)(H,60,63,70)(H,62,68,71)/t36-,43?/m1/s1
• InChIKey: DQGULKCPEVPJQF-NQCHACCESA-N
• XLogP: 9.74
• TPSA: 189.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• 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': '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-[4-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]butoxy]-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-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate (CID 170320748) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]butoxy]-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-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]butoxy]-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-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate is Cc1c(OCCCC[C@@H]2CCCN(CC(=O)Nc3ccc4c(C5CCC(=O)NC5=O)nn(C)c4c3)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-[4-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate?

The InChIKey is DQGULKCPEVPJQF-NQCHACCESA-N. The full InChI is InChI=1S/C58H63N9O7S/c1-35-39(40-23-25-49(61-53(40)56(72)74-58(2,3)4)67-29-27-37-15-10-17-41(44(37)33-67)54(70)63-57-60-45-18-6-7-20-48(45)75-57)16-11-19-47(35)73-30-9-8-13-36-14-12-28-66(32-36)34-51(69)59-38-21-22-42-46(31-38)65(5)64-52(42)43-24-26-50(68)62-55(43)71/h6-7,10-11,15-23,25,31,36,43H,8-9,12-14,24,26-30,32-34H2,1-5H3,(H,59,69)(H,60,63,70)(H,62,68,71)/t36-,43?/m1/s1.

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-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate?

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 1030.26 g/mol, XLogP of 9.74, 15 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-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]piperidin-3-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170320748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).