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

C60H62FN9O9S — CID 170312728

IUPACtert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate
SMILESCc1c(OCCC2CCN(CC(=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/C60H62FN9O9S/c1-35-38(39-15-17-50(63-53(39)58(77)79-60(2,3)4)69-25-21-37-9-7-11-40(43(37)33-69)54(73)65-59-62-45-12-5-6-14-49(45)80-59)10-8-13-48(35)78-30-22-36-19-23-66(24-20-36)34-52(72)68-28-26-67(27-29-68)47-32-42-41(31-44(47)61)56(75)70(57(42)76)46-16-18-51(71)64-55(46)74/h5-15,17,31-32,36,46H,16,18-30,33-34H2,1-4H3,(H,62,65,73)(H,64,71,74)
InChIKeyMEYQZUSLYFECET-UHFFFAOYSA-N
MW1104.27 g/mol
LogP7.81
Rot. Bonds13

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-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-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170312728) 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-[2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]ethoxy]-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-[2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate
PubChem CID170312728
Molecular FormulaC60H62FN9O9S
Molecular Weight1104.27 g/mol
Exact Mass1103.44
IUPAC Nametert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate
SMILESCc1c(OCCC2CCN(CC(=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/C60H62FN9O9S/c1-35-38(39-15-17-50(63-53(39)58(77)79-60(2,3)4)69-25-21-37-9-7-11-40(43(37)33-69)54(73)65-59-62-45-12-5-6-14-49(45)80-59)10-8-13-48(35)78-30-22-36-19-23-66(24-20-36)34-52(72)68-28-26-67(27-29-68)47-32-42-41(31-44(47)61)56(75)70(57(42)76)46-16-18-51(71)64-55(46)74/h5-15,17,31-32,36,46H,16,18-30,33-34H2,1-4H3,(H,62,65,73)(H,64,71,74)
InChIKeyMEYQZUSLYFECET-UHFFFAOYSA-N
XLogP7.81
TPSA203.99 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.27
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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-[2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]ethoxy]-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-[2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-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-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate (CID 170312728) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-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-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-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-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate is Cc1c(OCCC2CCN(CC(=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-[2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate?
The InChIKey is MEYQZUSLYFECET-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H62FN9O9S/c1-35-38(39-15-17-50(63-53(39)58(77)79-60(2,3)4)69-25-21-37-9-7-11-40(43(37)33-69)54(73)65-59-62-45-12-5-6-14-49(45)80-59)10-8-13-48(35)78-30-22-36-19-23-66(24-20-36)34-52(72)68-28-26-67(27-29-68)47-32-42-41(31-44(47)61)56(75)70(57(42)76)46-16-18-51(71)64-55(46)74/h5-15,17,31-32,36,46H,16,18-30,33-34H2,1-4H3,(H,62,65,73)(H,64,71,74).
What are the key properties of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-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-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 1104.27 g/mol, XLogP of 7.81, 13 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-[2-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]ethoxy]-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170312728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).