tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-(7-oxoheptoxy)phenyl]pyridine-2-carboxylate

C99H105FN12O13S2 — CID 175965058

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-(7-oxoheptoxy)phenyl]pyridine-2-carboxylate

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-(7-oxoheptoxy)phenyl]pyridine-2-carboxylate (PubChem CID 175965058) has the molecular formula C99H105FN12O13S2 and a molecular weight of 1754.13 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-(7-oxoheptoxy)phenyl]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-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-(7-oxoheptoxy)phenyl]pyridine-2-carboxylate
• PubChem CID: 175965058
• Molecular Formula: C99H105FN12O13S2
• Molecular Weight: 1754.13 g/mol
• Exact Mass: 1752.73
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-(7-oxoheptoxy)phenyl]pyridine-2-carboxylate
• SMILES: Cc1c(OCCCCCCC=O)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C.Cc1c(OCCCCCCCN2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C58H61FN8O8S.C41H44N4O5S/c1-35-37(38-20-22-49(61-51(38)56(73)75-58(2,3)4)66-26-24-36-14-12-16-39(42(36)34-66)52(69)63-57-60-44-17-8-9-19-48(44)76-57)15-13-18-47(35)74-31-11-7-5-6-10-25-64-27-29-65(30-28-64)46-33-41-40(32-43(46)59)54(71)67(55(41)72)45-21-23-50(68)62-53(45)70;1-27-29(15-13-18-34(27)49-25-11-7-5-6-10-24-46)30-20-21-36(43-37(30)39(48)50-41(2,3)4)45-23-22-28-14-12-16-31(32(28)26-45)38(47)44-40-42-33-17-8-9-19-35(33)51-40/h8-9,12-20,22,32-33,45H,5-7,10-11,21,23-31,34H2,1-4H3,(H,60,63,69)(H,62,68,70);8-9,12-21,24H,5-7,10-11,22-23,25-26H2,1-4H3,(H,42,44,47)
• InChIKey: HMPRZTCAVNJUBJ-UHFFFAOYSA-N
• XLogP: 18.09
• TPSA: 294.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1754.13
LogP ≤ 5	18.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-(7-oxoheptoxy)phenyl]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-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-(7-oxoheptoxy)phenyl]pyridine-2-carboxylate (CID 175965058) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-(7-oxoheptoxy)phenyl]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-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-(7-oxoheptoxy)phenyl]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-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-(7-oxoheptoxy)phenyl]pyridine-2-carboxylate is Cc1c(OCCCCCCC=O)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C.Cc1c(OCCCCCCCN2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)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-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-(7-oxoheptoxy)phenyl]pyridine-2-carboxylate?

The InChIKey is HMPRZTCAVNJUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H61FN8O8S.C41H44N4O5S/c1-35-37(38-20-22-49(61-51(38)56(73)75-58(2,3)4)66-26-24-36-14-12-16-39(42(36)34-66)52(69)63-57-60-44-17-8-9-19-48(44)76-57)15-13-18-47(35)74-31-11-7-5-6-10-25-64-27-29-65(30-28-64)46-33-41-40(32-43(46)59)54(71)67(55(41)72)45-21-23-50(68)62-53(45)70;1-27-29(15-13-18-34(27)49-25-11-7-5-6-10-24-46)30-20-21-36(43-37(30)39(48)50-41(2,3)4)45-23-22-28-14-12-16-31(32(28)26-45)38(47)44-40-42-33-17-8-9-19-35(33)51-40/h8-9,12-20,22,32-33,45H,5-7,10-11,21,23-31,34H2,1-4H3,(H,60,63,69)(H,62,68,70);8-9,12-21,24H,5-7,10-11,22-23,25-26H2,1-4H3,(H,42,44,47).

What are the key properties of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-(7-oxoheptoxy)phenyl]pyridine-2-carboxylate?

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-(7-oxoheptoxy)phenyl]pyridine-2-carboxylate has a molecular weight of 1754.13 g/mol, XLogP of 18.09, 29 rotatable bonds, 3 hydrogen bond donors, and 23 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-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]heptoxy]-2-methylphenyl]pyridine-2-carboxylate;tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[2-methyl-3-(7-oxoheptoxy)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 175965058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).