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]methyl]piperidin-1-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate

C61H66FN9O8S — CID 170312697

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]methyl]piperidin-1-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate
SMILESCc1c(OCCCCN2CCC(CN3CCN(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/C61H66FN9O8S/c1-37-40(41-17-19-52(64-54(41)59(77)79-61(2,3)4)70-27-23-39-11-9-13-42(45(39)36-70)55(73)66-60-63-47-14-5-6-16-51(47)80-60)12-10-15-50(37)78-32-8-7-24-67-25-21-38(22-26-67)35-68-28-30-69(31-29-68)49-34-44-43(33-46(49)62)57(75)71(58(44)76)48-18-20-53(72)65-56(48)74/h5-6,9-17,19,33-34,38,48H,7-8,18,20-32,35-36H2,1-4H3,(H,63,66,73)(H,65,72,74)
InChIKeyVMDBCCSYMFUMKL-UHFFFAOYSA-N
MW1104.32 g/mol
LogP8.67
Rot. Bonds15

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]methyl]piperidin-1-yl]butoxy]-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]methyl]piperidin-1-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 170312697) has the molecular formula C61H66FN9O8S and a molecular weight of 1104.32 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]methyl]piperidin-1-yl]butoxy]-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]methyl]piperidin-1-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate
PubChem CID170312697
Molecular FormulaC61H66FN9O8S
Molecular Weight1104.32 g/mol
Exact Mass1103.47
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]methyl]piperidin-1-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate
SMILESCc1c(OCCCCN2CCC(CN3CCN(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/C61H66FN9O8S/c1-37-40(41-17-19-52(64-54(41)59(77)79-61(2,3)4)70-27-23-39-11-9-13-42(45(39)36-70)55(73)66-60-63-47-14-5-6-16-51(47)80-60)12-10-15-50(37)78-32-8-7-24-67-25-21-38(22-26-67)35-68-28-30-69(31-29-68)49-34-44-43(33-46(49)62)57(75)71(58(44)76)48-18-20-53(72)65-56(48)74/h5-6,9-17,19,33-34,38,48H,7-8,18,20-32,35-36H2,1-4H3,(H,63,66,73)(H,65,72,74)
InChIKeyVMDBCCSYMFUMKL-UHFFFAOYSA-N
XLogP8.67
TPSA186.92 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.32
LogP ≤ 58.67
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-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]butoxy]-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]methyl]piperidin-1-yl]butoxy]-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]methyl]piperidin-1-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate (CID 170312697) 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]methyl]piperidin-1-yl]butoxy]-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]methyl]piperidin-1-yl]butoxy]-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]methyl]piperidin-1-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate is Cc1c(OCCCCN2CCC(CN3CCN(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]methyl]piperidin-1-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate?
The InChIKey is VMDBCCSYMFUMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H66FN9O8S/c1-37-40(41-17-19-52(64-54(41)59(77)79-61(2,3)4)70-27-23-39-11-9-13-42(45(39)36-70)55(73)66-60-63-47-14-5-6-16-51(47)80-60)12-10-15-50(37)78-32-8-7-24-67-25-21-38(22-26-67)35-68-28-30-69(31-29-68)49-34-44-43(33-46(49)62)57(75)71(58(44)76)48-18-20-53(72)65-56(48)74/h5-6,9-17,19,33-34,38,48H,7-8,18,20-32,35-36H2,1-4H3,(H,63,66,73)(H,65,72,74).
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]methyl]piperidin-1-yl]butoxy]-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]methyl]piperidin-1-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 1104.32 g/mol, XLogP of 8.67, 15 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-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]butoxy]-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 170312697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).