(1S,7S,8aS)-7-[(2R)-1-[4-[4-(dimethylamino)phenyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;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

C135H123N17O10S3 — CID 161211602

About (1S,7S,8aS)-7-[(2R)-1-[4-[4-(dimethylamino)phenyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;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

(1S,7S,8aS)-7-[(2R)-1-[4-[4-(dimethylamino)phenyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;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 161211602) has the molecular formula C135H123N17O10S3 and a molecular weight of 2239.78 g/mol. Its IUPAC name is (1S,7S,8aS)-7-[(2R)-1-[4-[4-(dimethylamino)phenyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;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 Name: (1S,7S,8aS)-7-[(2R)-1-[4-[4-(dimethylamino)phenyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;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: 161211602
• Molecular Formula: C135H123N17O10S3
• Molecular Weight: 2239.78 g/mol
• Exact Mass: 2237.88
• IUPAC Name: (1S,7S,8aS)-7-[(2R)-1-[4-[4-(dimethylamino)phenyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;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
• SMILES: C=C[C@@H](Cn1cc(-c2ccc(N(C)C)cc2)nn1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](Cn1cc(C(O)(c2ccccc2)c2ccccc2)nn1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1.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
• InChI: InChI=1S/C48H43N5O3S.C44H38N6O5S.C43H42N6O2S/c1-3-33(30-52-31-45(50-51-52)48(55,36-13-7-4-8-14-36)37-15-9-5-10-16-37)35-25-26-53-44(28-35)46(57-47(53)54)41-29-43(49-42-24-19-32(2)27-40(41)42)34-20-22-39(23-21-34)56-38-17-11-6-12-18-38;1-3-28(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;1-5-29(26-48-27-40(45-46-48)31-12-16-33(17-13-31)47(3)4)32-21-22-49-41(24-32)42(52-43(49)50)37-25-39(44-38-20-11-28(2)23-36(37)38)30-14-18-35(19-15-30)51-34-9-7-6-8-10-34/h3-24,27,29,31,33,35,44,46,55H,1,25-26,28,30H2,2H3;3-18,21,23,25,28,30,40-41H,1,19-20,22,24,26H2,2H3;5-20,23,25,27,29,32,41-42H,1,21-22,24,26H2,2-4H3/t33-,35-,44-,46-;28-,30-,40-,41-;29-,32-,41-,42-/m000/s1
• InChIKey: UWHQDWCZBJVUNJ-DTROJBKJSA-N
• XLogP: 29.00
• TPSA: 289.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2239.78
LogP ≤ 5	29.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,7S,8aS)-7-[(2R)-1-[4-[4-(dimethylamino)phenyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;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 (1S,7S,8aS)-7-[(2R)-1-[4-[4-(dimethylamino)phenyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;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 161211602) is (1S,7S,8aS)-7-[(2R)-1-[4-[4-(dimethylamino)phenyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;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 (1S,7S,8aS)-7-[(2R)-1-[4-[4-(dimethylamino)phenyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;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 (1S,7S,8aS)-7-[(2R)-1-[4-[4-(dimethylamino)phenyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;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(-c2ccc(N(C)C)cc2)nn1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](Cn1cc(C(O)(c2ccccc2)c2ccccc2)nn1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1.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 (1S,7S,8aS)-7-[(2R)-1-[4-[4-(dimethylamino)phenyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;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 UWHQDWCZBJVUNJ-DTROJBKJSA-N. The full InChI is InChI=1S/C48H43N5O3S.C44H38N6O5S.C43H42N6O2S/c1-3-33(30-52-31-45(50-51-52)48(55,36-13-7-4-8-14-36)37-15-9-5-10-16-37)35-25-26-53-44(28-35)46(57-47(53)54)41-29-43(49-42-24-19-32(2)27-40(41)42)34-20-22-39(23-21-34)56-38-17-11-6-12-18-38;1-3-28(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;1-5-29(26-48-27-40(45-46-48)31-12-16-33(17-13-31)47(3)4)32-21-22-49-41(24-32)42(52-43(49)50)37-25-39(44-38-20-11-28(2)23-36(37)38)30-14-18-35(19-15-30)51-34-9-7-6-8-10-34/h3-24,27,29,31,33,35,44,46,55H,1,25-26,28,30H2,2H3;3-18,21,23,25,28,30,40-41H,1,19-20,22,24,26H2,2H3;5-20,23,25,27,29,32,41-42H,1,21-22,24,26H2,2-4H3/t33-,35-,44-,46-;28-,30-,40-,41-;29-,32-,41-,42-/m000/s1.

What are the key properties of (1S,7S,8aS)-7-[(2R)-1-[4-[4-(dimethylamino)phenyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;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?

(1S,7S,8aS)-7-[(2R)-1-[4-[4-(dimethylamino)phenyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;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 2239.78 g/mol, XLogP of 29.00, 32 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7S,8aS)-7-[(2R)-1-[4-[4-(dimethylamino)phenyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;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 161211602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).