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

C55H57N9O7S — CID 170322330

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

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170322330) has the molecular formula C55H57N9O7S and a molecular weight of 988.18 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-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-[2-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 170322330
• Molecular Formula: C55H57N9O7S
• Molecular Weight: 988.18 g/mol
• Exact Mass: 987.41
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate
• SMILES: Cc1c(OCC[C@H]2CCN(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/C55H57N9O7S/c1-32-36(11-9-14-44(32)70-27-24-33-22-25-63(29-33)31-48(66)56-35-16-17-39-43(28-35)62(5)61-49(39)40-19-21-47(65)59-52(40)68)37-18-20-46(58-50(37)53(69)71-55(2,3)4)64-26-23-34-10-8-12-38(41(34)30-64)51(67)60-54-57-42-13-6-7-15-45(42)72-54/h6-18,20,28,33,40H,19,21-27,29-31H2,1-5H3,(H,56,66)(H,57,60,67)(H,59,65,68)/t33-,40?/m1/s1
• InChIKey: OWWQDYRUTDNDMN-DGRXGLRRSA-N
• XLogP: 8.57
• TPSA: 189.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.18
LogP ≤ 5	8.57
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-[2-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-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-[2-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate (CID 170322330) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-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-[2-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-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-[2-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate is Cc1c(OCC[C@H]2CCN(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-[2-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate?

The InChIKey is OWWQDYRUTDNDMN-DGRXGLRRSA-N. The full InChI is InChI=1S/C55H57N9O7S/c1-32-36(11-9-14-44(32)70-27-24-33-22-25-63(29-33)31-48(66)56-35-16-17-39-43(28-35)62(5)61-49(39)40-19-21-47(65)59-52(40)68)37-18-20-46(58-50(37)53(69)71-55(2,3)4)64-26-23-34-10-8-12-38(41(34)30-64)51(67)60-54-57-42-13-6-7-15-45(42)72-54/h6-18,20,28,33,40H,19,21-27,29-31H2,1-5H3,(H,56,66)(H,57,60,67)(H,59,65,68)/t33-,40?/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-[2-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate?

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 988.18 g/mol, XLogP of 8.57, 13 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-[2-[(3R)-1-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]-2-oxoethyl]pyrrolidin-3-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170322330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).