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

C61H57FN8O9S — CID 170312721

IUPACtert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate
SMILESCc1c(Oc2ccc(CCCC(=O)N3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
InChIInChI=1S/C61H57FN8O9S/c1-35-39(40-22-24-51(64-54(40)59(77)79-61(2,3)4)69-27-26-37-11-8-13-41(44(37)34-69)55(73)66-60-63-46-14-5-6-16-50(46)80-60)12-9-15-49(35)78-38-20-18-36(19-21-38)10-7-17-53(72)68-30-28-67(29-31-68)48-33-43-42(32-45(48)62)57(75)70(58(43)76)47-23-25-52(71)65-56(47)74/h5-6,8-9,11-16,18-22,24,32-33,47H,7,10,17,23,25-31,34H2,1-4H3,(H,63,66,73)(H,65,71,74)
InChIKeyNQXQLTBAKZDXOP-UHFFFAOYSA-N
MW1097.24 g/mol
LogP9.44
Rot. Bonds13

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

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170312721) has the molecular formula C61H57FN8O9S and a molecular weight of 1097.24 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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate
PubChem CID170312721
Molecular FormulaC61H57FN8O9S
Molecular Weight1097.24 g/mol
Exact Mass1096.40
IUPAC Nametert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate
SMILESCc1c(Oc2ccc(CCCC(=O)N3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
InChIInChI=1S/C61H57FN8O9S/c1-35-39(40-22-24-51(64-54(40)59(77)79-61(2,3)4)69-27-26-37-11-8-13-41(44(37)34-69)55(73)66-60-63-46-14-5-6-16-50(46)80-60)12-9-15-49(35)78-38-20-18-36(19-21-38)10-7-17-53(72)68-30-28-67(29-31-68)48-33-43-42(32-45(48)62)57(75)70(58(43)76)47-23-25-52(71)65-56(47)74/h5-6,8-9,11-16,18-22,24,32-33,47H,7,10,17,23,25-31,34H2,1-4H3,(H,63,66,73)(H,65,71,74)
InChIKeyNQXQLTBAKZDXOP-UHFFFAOYSA-N
XLogP9.44
TPSA200.75 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.24
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate with MolForge

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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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutyl]phenoxy]-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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate (CID 170312721) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutyl]phenoxy]-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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutyl]phenoxy]-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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate is Cc1c(Oc2ccc(CCCC(=O)N3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate?
The InChIKey is NQXQLTBAKZDXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H57FN8O9S/c1-35-39(40-22-24-51(64-54(40)59(77)79-61(2,3)4)69-27-26-37-11-8-13-41(44(37)34-69)55(73)66-60-63-46-14-5-6-16-50(46)80-60)12-9-15-49(35)78-38-20-18-36(19-21-38)10-7-17-53(72)68-30-28-67(29-31-68)48-33-43-42(32-45(48)62)57(75)70(58(43)76)47-23-25-52(71)65-56(47)74/h5-6,8-9,11-16,18-22,24,32-33,47H,7,10,17,23,25-31,34H2,1-4H3,(H,63,66,73)(H,65,71,74).
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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate?
tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 1097.24 g/mol, XLogP of 9.44, 13 rotatable bonds, 2 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-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-4-oxobutyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170312721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).