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-carboxylic acid

C57H49FN8O9S — CID 170312690

IUPAC6-[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-carboxylic acid
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)O
InChIInChI=1S/C57H49FN8O9S/c1-32-36(37-19-21-48(60-51(37)56(73)74)65-24-23-34-8-5-10-38(41(34)31-65)52(69)62-57-59-43-11-2-3-13-47(43)76-57)9-6-12-46(32)75-35-17-15-33(16-18-35)7-4-14-50(68)64-27-25-63(26-28-64)45-30-40-39(29-42(45)58)54(71)66(55(40)72)44-20-22-49(67)61-53(44)70/h2-3,5-6,8-13,15-19,21,29-30,44H,4,7,14,20,22-28,31H2,1H3,(H,73,74)(H,59,62,69)(H,61,67,70)
InChIKeyMHIQPNJPXLAIML-UHFFFAOYSA-N
MW1041.13 g/mol
LogP8.18
Rot. Bonds13

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 170312690) has the molecular formula C57H49FN8O9S and a molecular weight of 1041.13 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name6-[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-carboxylic acid
PubChem CID170312690
Molecular FormulaC57H49FN8O9S
Molecular Weight1041.13 g/mol
Exact Mass1040.33
IUPAC Name6-[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-carboxylic acid
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)O
InChIInChI=1S/C57H49FN8O9S/c1-32-36(37-19-21-48(60-51(37)56(73)74)65-24-23-34-8-5-10-38(41(34)31-65)52(69)62-57-59-43-11-2-3-13-47(43)76-57)9-6-12-46(32)75-35-17-15-33(16-18-35)7-4-14-50(68)64-27-25-63(26-28-64)45-30-40-39(29-42(45)58)54(71)66(55(40)72)44-20-22-49(67)61-53(44)70/h2-3,5-6,8-13,15-19,21,29-30,44H,4,7,14,20,22-28,31H2,1H3,(H,73,74)(H,59,62,69)(H,61,67,70)
InChIKeyMHIQPNJPXLAIML-UHFFFAOYSA-N
XLogP8.18
TPSA211.75 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.13
LogP ≤ 58.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 170312690) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid 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)O.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is MHIQPNJPXLAIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H49FN8O9S/c1-32-36(37-19-21-48(60-51(37)56(73)74)65-24-23-34-8-5-10-38(41(34)31-65)52(69)62-57-59-43-11-2-3-13-47(43)76-57)9-6-12-46(32)75-35-17-15-33(16-18-35)7-4-14-50(68)64-27-25-63(26-28-64)45-30-40-39(29-42(45)58)54(71)66(55(40)72)44-20-22-49(67)61-53(44)70/h2-3,5-6,8-13,15-19,21,29-30,44H,4,7,14,20,22-28,31H2,1H3,(H,73,74)(H,59,62,69)(H,61,67,70).
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 1041.13 g/mol, XLogP of 8.18, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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-carboxylic acid is sourced from PubChem (CID 170312690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).