2-[[1-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]triazol-4-yl]methoxy]isoindole-1,3-dione

C44H38N6O5S — CID 118406694

IUPAC2-[[1-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]triazol-4-yl]methoxy]isoindole-1,3-dione
SMILESC=C[C@@H](Cn1cc(CON2C(=O)c3ccccc3C2=O)nn1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1
InChIInChI=1S/C44H38N6O5S/c1-3-28(24-48-25-31(46-47-48)26-54-50-42(51)34-11-7-8-12-35(34)43(50)52)30-19-20-49-40(22-30)41(56-44(49)53)37-23-39(45-38-18-13-27(2)21-36(37)38)29-14-16-33(17-15-29)55-32-9-5-4-6-10-32/h3-18,21,23,25,28,30,40-41H,1,19-20,22,24,26H2,2H3/t28-,30-,40-,41-/m0/s1
InChIKeyASRNTBRGRQUHDC-ATBYADOESA-N
MW762.89 g/mol
LogP8.81
Rot. Bonds11

About 2-[[1-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]triazol-4-yl]methoxy]isoindole-1,3-dione

2-[[1-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]triazol-4-yl]methoxy]isoindole-1,3-dione (PubChem CID 118406694) has the molecular formula C44H38N6O5S and a molecular weight of 762.89 g/mol. Its IUPAC name is 2-[[1-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]triazol-4-yl]methoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[1-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]triazol-4-yl]methoxy]isoindole-1,3-dione
PubChem CID118406694
Molecular FormulaC44H38N6O5S
Molecular Weight762.89 g/mol
Exact Mass762.26
IUPAC Name2-[[1-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]triazol-4-yl]methoxy]isoindole-1,3-dione
SMILESC=C[C@@H](Cn1cc(CON2C(=O)c3ccccc3C2=O)nn1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1
InChIInChI=1S/C44H38N6O5S/c1-3-28(24-48-25-31(46-47-48)26-54-50-42(51)34-11-7-8-12-35(34)43(50)52)30-19-20-49-40(22-30)41(56-44(49)53)37-23-39(45-38-18-13-27(2)21-36(37)38)29-14-16-33(17-15-29)55-32-9-5-4-6-10-32/h3-18,21,23,25,28,30,40-41H,1,19-20,22,24,26H2,2H3/t28-,30-,40-,41-/m0/s1
InChIKeyASRNTBRGRQUHDC-ATBYADOESA-N
XLogP8.81
TPSA119.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.89
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]triazol-4-yl]methoxy]isoindole-1,3-dione?
The IUPAC name of 2-[[1-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]triazol-4-yl]methoxy]isoindole-1,3-dione (CID 118406694) is 2-[[1-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]triazol-4-yl]methoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-[[1-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]triazol-4-yl]methoxy]isoindole-1,3-dione?
The canonical SMILES for 2-[[1-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]triazol-4-yl]methoxy]isoindole-1,3-dione is C=C[C@@H](Cn1cc(CON2C(=O)c3ccccc3C2=O)nn1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1.
What is the InChIKey of 2-[[1-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]triazol-4-yl]methoxy]isoindole-1,3-dione?
The InChIKey is ASRNTBRGRQUHDC-ATBYADOESA-N. The full InChI is InChI=1S/C44H38N6O5S/c1-3-28(24-48-25-31(46-47-48)26-54-50-42(51)34-11-7-8-12-35(34)43(50)52)30-19-20-49-40(22-30)41(56-44(49)53)37-23-39(45-38-18-13-27(2)21-36(37)38)29-14-16-33(17-15-29)55-32-9-5-4-6-10-32/h3-18,21,23,25,28,30,40-41H,1,19-20,22,24,26H2,2H3/t28-,30-,40-,41-/m0/s1.
What are the key properties of 2-[[1-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]triazol-4-yl]methoxy]isoindole-1,3-dione?
2-[[1-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]triazol-4-yl]methoxy]isoindole-1,3-dione has a molecular weight of 762.89 g/mol, XLogP of 8.81, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2R)-2-[(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]triazol-4-yl]methoxy]isoindole-1,3-dione is sourced from PubChem (CID 118406694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).