2-[[1-[(2R)-2-[(1S,7S,8aS)-1-[6-methoxy-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

C44H38N6O6S — CID 70680177

IUPAC2-[[1-[(2R)-2-[(1S,7S,8aS)-1-[6-methoxy-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(OC)cc34)[C@@H]2C1
InChIInChI=1S/C44H38N6O6S/c1-3-27(24-48-25-30(46-47-48)26-55-50-42(51)34-11-7-8-12-35(34)43(50)52)29-19-20-49-40(21-29)41(57-44(49)53)37-23-39(45-38-18-17-33(54-2)22-36(37)38)28-13-15-32(16-14-28)56-31-9-5-4-6-10-31/h3-18,22-23,25,27,29,40-41H,1,19-21,24,26H2,2H3/t27-,29-,40-,41-/m0/s1
InChIKeyFQRLGQVVZIGGTI-VYBQWERKSA-N
MW778.89 g/mol
LogP8.51
Rot. Bonds12

About 2-[[1-[(2R)-2-[(1S,7S,8aS)-1-[6-methoxy-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-methoxy-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 70680177) has the molecular formula C44H38N6O6S and a molecular weight of 778.89 g/mol. Its IUPAC name is 2-[[1-[(2R)-2-[(1S,7S,8aS)-1-[6-methoxy-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-methoxy-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 CID70680177
Molecular FormulaC44H38N6O6S
Molecular Weight778.89 g/mol
Exact Mass778.26
IUPAC Name2-[[1-[(2R)-2-[(1S,7S,8aS)-1-[6-methoxy-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(OC)cc34)[C@@H]2C1
InChIInChI=1S/C44H38N6O6S/c1-3-27(24-48-25-30(46-47-48)26-55-50-42(51)34-11-7-8-12-35(34)43(50)52)29-19-20-49-40(21-29)41(57-44(49)53)37-23-39(45-38-18-17-33(54-2)22-36(37)38)28-13-15-32(16-14-28)56-31-9-5-4-6-10-31/h3-18,22-23,25,27,29,40-41H,1,19-21,24,26H2,2H3/t27-,29-,40-,41-/m0/s1
InChIKeyFQRLGQVVZIGGTI-VYBQWERKSA-N
XLogP8.51
TPSA128.98 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.89
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-methoxy-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-methoxy-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 70680177) is 2-[[1-[(2R)-2-[(1S,7S,8aS)-1-[6-methoxy-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-methoxy-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-methoxy-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(OC)cc34)[C@@H]2C1.
What is the InChIKey of 2-[[1-[(2R)-2-[(1S,7S,8aS)-1-[6-methoxy-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 FQRLGQVVZIGGTI-VYBQWERKSA-N. The full InChI is InChI=1S/C44H38N6O6S/c1-3-27(24-48-25-30(46-47-48)26-55-50-42(51)34-11-7-8-12-35(34)43(50)52)29-19-20-49-40(21-29)41(57-44(49)53)37-23-39(45-38-18-17-33(54-2)22-36(37)38)28-13-15-32(16-14-28)56-31-9-5-4-6-10-31/h3-18,22-23,25,27,29,40-41H,1,19-21,24,26H2,2H3/t27-,29-,40-,41-/m0/s1.
What are the key properties of 2-[[1-[(2R)-2-[(1S,7S,8aS)-1-[6-methoxy-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-methoxy-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 778.89 g/mol, XLogP of 8.51, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2R)-2-[(1S,7S,8aS)-1-[6-methoxy-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 70680177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).