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-carboxylic acid

C56H54FN9O9S — CID 170312755

IUPAC6-[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-carboxylic acid
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)O
InChIInChI=1S/C56H54FN9O9S/c1-32-35(36-12-14-47(59-50(36)55(73)74)65-22-18-34-6-4-8-37(40(34)30-65)51(69)61-56-58-42-9-2-3-11-46(42)76-56)7-5-10-45(32)75-27-19-33-16-20-62(21-17-33)31-49(68)64-25-23-63(24-26-64)44-29-39-38(28-41(44)57)53(71)66(54(39)72)43-13-15-48(67)60-52(43)70/h2-12,14,28-29,33,43H,13,15-27,30-31H2,1H3,(H,73,74)(H,58,61,69)(H,60,67,70)
InChIKeyOGBSAMGXGPSUGH-UHFFFAOYSA-N
MW1048.17 g/mol
LogP6.55
Rot. Bonds13

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 170312755) has the molecular formula C56H54FN9O9S and a molecular weight of 1048.17 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

Compound Name6-[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-carboxylic acid
PubChem CID170312755
Molecular FormulaC56H54FN9O9S
Molecular Weight1048.17 g/mol
Exact Mass1047.37
IUPAC Name6-[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-carboxylic acid
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)O
InChIInChI=1S/C56H54FN9O9S/c1-32-35(36-12-14-47(59-50(36)55(73)74)65-22-18-34-6-4-8-37(40(34)30-65)51(69)61-56-58-42-9-2-3-11-46(42)76-56)7-5-10-45(32)75-27-19-33-16-20-62(21-17-33)31-49(68)64-25-23-63(24-26-64)44-29-39-38(28-41(44)57)53(71)66(54(39)72)43-13-15-48(67)60-52(43)70/h2-12,14,28-29,33,43H,13,15-27,30-31H2,1H3,(H,73,74)(H,58,61,69)(H,60,67,70)
InChIKeyOGBSAMGXGPSUGH-UHFFFAOYSA-N
XLogP6.55
TPSA214.99 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001048.17
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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-[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-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-[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-carboxylic acid?
The IUPAC name of 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-carboxylic acid (CID 170312755) is 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-carboxylic acid.
What is the SMILES notation for 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-carboxylic acid?
The canonical SMILES for 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-carboxylic acid 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)O.
What is the InChIKey of 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-carboxylic acid?
The InChIKey is OGBSAMGXGPSUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H54FN9O9S/c1-32-35(36-12-14-47(59-50(36)55(73)74)65-22-18-34-6-4-8-37(40(34)30-65)51(69)61-56-58-42-9-2-3-11-46(42)76-56)7-5-10-45(32)75-27-19-33-16-20-62(21-17-33)31-49(68)64-25-23-63(24-26-64)44-29-39-38(28-41(44)57)53(71)66(54(39)72)43-13-15-48(67)60-52(43)70/h2-12,14,28-29,33,43H,13,15-27,30-31H2,1H3,(H,73,74)(H,58,61,69)(H,60,67,70).
What are the key properties of 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-carboxylic acid?
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-carboxylic acid has a molecular weight of 1048.17 g/mol, XLogP of 6.55, 13 rotatable bonds, 3 hydrogen bond donors, and 14 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-[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-carboxylic acid is sourced from PubChem (CID 170312755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).