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

C61H62F3N9O9S — CID 170312722

IUPACtert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(4R)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate
SMILESCc1c(OCCC[C@@H]2CCN(CC(=O)N3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2(F)F)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
InChIInChI=1S/C61H62F3N9O9S/c1-35-38(39-17-19-50(66-53(39)58(80)82-60(2,3)4)72-24-21-36-10-7-13-40(43(36)32-72)54(76)68-59-65-45-14-5-6-16-49(45)83-59)12-8-15-48(35)81-29-9-11-37-22-23-69(34-61(37,63)64)33-52(75)71-27-25-70(26-28-71)47-31-42-41(30-44(47)62)56(78)73(57(42)79)46-18-20-51(74)67-55(46)77/h5-8,10,12-17,19,30-31,37,46H,9,11,18,20-29,32-34H2,1-4H3,(H,65,68,76)(H,67,74,77)/t37-,46?/m1/s1
InChIKeyXOIZRPMUBXDYRC-DIKSTQFWSA-N
MW1154.28 g/mol
LogP8.44
Rot. Bonds14

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(4R)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-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-[(4R)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170312722) has the molecular formula C61H62F3N9O9S and a molecular weight of 1154.28 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-[(4R)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]propoxy]-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-[3-[(4R)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate
PubChem CID170312722
Molecular FormulaC61H62F3N9O9S
Molecular Weight1154.28 g/mol
Exact Mass1153.43
IUPAC Nametert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(4R)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate
SMILESCc1c(OCCC[C@@H]2CCN(CC(=O)N3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2(F)F)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
InChIInChI=1S/C61H62F3N9O9S/c1-35-38(39-17-19-50(66-53(39)58(80)82-60(2,3)4)72-24-21-36-10-7-13-40(43(36)32-72)54(76)68-59-65-45-14-5-6-16-49(45)83-59)12-8-15-48(35)81-29-9-11-37-22-23-69(34-61(37,63)64)33-52(75)71-27-25-70(26-28-71)47-31-42-41(30-44(47)62)56(78)73(57(42)79)46-18-20-51(74)67-55(46)77/h5-8,10,12-17,19,30-31,37,46H,9,11,18,20-29,32-34H2,1-4H3,(H,65,68,76)(H,67,74,77)/t37-,46?/m1/s1
InChIKeyXOIZRPMUBXDYRC-DIKSTQFWSA-N
XLogP8.44
TPSA203.99 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.28
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[(4R)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]propoxy]-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-[3-[(4R)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-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-[(4R)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate (CID 170312722) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[3-[(4R)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-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-[(4R)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-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-[(4R)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-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)CC2(F)F)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-[(4R)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate?
The InChIKey is XOIZRPMUBXDYRC-DIKSTQFWSA-N. The full InChI is InChI=1S/C61H62F3N9O9S/c1-35-38(39-17-19-50(66-53(39)58(80)82-60(2,3)4)72-24-21-36-10-7-13-40(43(36)32-72)54(76)68-59-65-45-14-5-6-16-49(45)83-59)12-8-15-48(35)81-29-9-11-37-22-23-69(34-61(37,63)64)33-52(75)71-27-25-70(26-28-71)47-31-42-41(30-44(47)62)56(78)73(57(42)79)46-18-20-51(74)67-55(46)77/h5-8,10,12-17,19,30-31,37,46H,9,11,18,20-29,32-34H2,1-4H3,(H,65,68,76)(H,67,74,77)/t37-,46?/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-[3-[(4R)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-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-[(4R)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 1154.28 g/mol, XLogP of 8.44, 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-[(4R)-1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]-2-oxoethyl]-3,3-difluoropiperidin-4-yl]propoxy]-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170312722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).