tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate

C60H62FN9O9S — CID 170312756

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-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-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170312756) has the molecular formula C60H62FN9O9S and a molecular weight of 1104.27 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-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-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-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 170312756
• Molecular Formula: C60H62FN9O9S
• Molecular Weight: 1104.27 g/mol
• Exact Mass: 1103.44
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate
• SMILES: Cc1c(OCCC[C@H]2CCN(CC(=O)N3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C60H62FN9O9S/c1-35-38(39-17-19-50(63-53(39)58(77)79-60(2,3)4)69-24-22-37-11-7-13-40(43(37)33-69)54(73)65-59-62-45-14-5-6-16-49(45)80-59)12-8-15-48(35)78-29-9-10-36-21-23-66(32-36)34-52(72)68-27-25-67(26-28-68)47-31-42-41(30-44(47)61)56(75)70(57(42)76)46-18-20-51(71)64-55(46)74/h5-8,11-17,19,30-31,36,46H,9-10,18,20-29,32-34H2,1-4H3,(H,62,65,73)(H,64,71,74)/t36-,46?/m0/s1
• InChIKey: KFYABHHKFCNRPK-UAFXIGMRSA-N
• XLogP: 7.81
• TPSA: 203.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.27
LogP ≤ 5	7.81
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-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-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-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate (CID 170312756) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-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-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-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-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate is Cc1c(OCCC[C@H]2CCN(CC(=O)N3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)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-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate?

The InChIKey is KFYABHHKFCNRPK-UAFXIGMRSA-N. The full InChI is InChI=1S/C60H62FN9O9S/c1-35-38(39-17-19-50(63-53(39)58(77)79-60(2,3)4)69-24-22-37-11-7-13-40(43(37)33-69)54(73)65-59-62-45-14-5-6-16-49(45)80-59)12-8-15-48(35)78-29-9-10-36-21-23-66(32-36)34-52(72)68-27-25-67(26-28-68)47-31-42-41(30-44(47)61)56(75)70(57(42)76)46-18-20-51(71)64-55(46)74/h5-8,11-17,19,30-31,36,46H,9-10,18,20-29,32-34H2,1-4H3,(H,62,65,73)(H,64,71,74)/t36-,46?/m0/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-[3-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-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-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 1104.27 g/mol, XLogP of 7.81, 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-[(3S)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170312756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).