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

C165H156N20O10S4 — CID 160999372

IUPAC(1S,7S,8aS)-7-[(2R)-1-[4-(1-hydroxycyclopentyl)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;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-(6-methylquinolin-4-yl)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-7-[(2R)-1-(4-phenyltriazol-1-yl)but-3-en-2-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one
SMILESC=C[C@@H](Cn1cc(-c2ccccc2)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(C(O)(c2ccccc2)c2ccccc2)nn1)[C@H]1CCN2C(=O)S[C@@H](c3ccnc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](Cn1cc(C2(O)CCCC2)nn1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1
InChIInChI=1S/C48H43N5O3S.C41H37N5O2S.C40H41N5O3S.C36H35N5O2S/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(25-45-26-38(43-44-45)29-10-6-4-7-11-29)31-20-21-46-39(23-31)40(49-41(46)47)35-24-37(42-36-19-14-27(2)22-34(35)36)30-15-17-33(18-16-30)48-32-12-8-5-9-13-32;1-3-27(24-44-25-37(42-43-44)40(47)18-7-8-19-40)29-17-20-45-36(22-29)38(49-39(45)46)33-23-35(41-34-16-11-26(2)21-32(33)34)28-12-14-31(15-13-28)48-30-9-5-4-6-10-30;1-3-25(22-40-23-33(38-39-40)36(43,27-10-6-4-7-11-27)28-12-8-5-9-13-28)26-17-19-41-32(21-26)34(44-35(41)42)29-16-18-37-31-15-14-24(2)20-30(29)31/h3-24,27,29,31,33,35,44,46,55H,1,25-26,28,30H2,2H3;3-19,22,24,26,28,31,39-40H,1,20-21,23,25H2,2H3;3-6,9-16,21,23,25,27,29,36,38,47H,1,7-8,17-20,22,24H2,2H3;3-16,18,20,23,25-26,32,34,43H,1,17,19,21-22H2,2H3/t33-,35-,44-,46-;28-,31-,39-,40-;27-,29-,36-,38-;25-,26-,32-,34-/m0000/s1
InChIKeyTVQVUGBYQGQZLV-SWROASHVSA-N
MW2707.46 g/mol
LogP35.88
Rot. Bonds37

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

(1S,7S,8aS)-7-[(2R)-1-[4-(1-hydroxycyclopentyl)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;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-(6-methylquinolin-4-yl)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-7-[(2R)-1-(4-phenyltriazol-1-yl)but-3-en-2-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one (PubChem CID 160999372) has the molecular formula C165H156N20O10S4 and a molecular weight of 2707.46 g/mol. Its IUPAC name is (1S,7S,8aS)-7-[(2R)-1-[4-(1-hydroxycyclopentyl)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;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-(6-methylquinolin-4-yl)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-7-[(2R)-1-(4-phenyltriazol-1-yl)but-3-en-2-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(1S,7S,8aS)-7-[(2R)-1-[4-(1-hydroxycyclopentyl)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;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-(6-methylquinolin-4-yl)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-7-[(2R)-1-(4-phenyltriazol-1-yl)but-3-en-2-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one
PubChem CID160999372
Molecular FormulaC165H156N20O10S4
Molecular Weight2707.46 g/mol
Exact Mass2705.12
IUPAC Name(1S,7S,8aS)-7-[(2R)-1-[4-(1-hydroxycyclopentyl)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;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-(6-methylquinolin-4-yl)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-7-[(2R)-1-(4-phenyltriazol-1-yl)but-3-en-2-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one
SMILESC=C[C@@H](Cn1cc(-c2ccccc2)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(C(O)(c2ccccc2)c2ccccc2)nn1)[C@H]1CCN2C(=O)S[C@@H](c3ccnc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](Cn1cc(C2(O)CCCC2)nn1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1
InChIInChI=1S/C48H43N5O3S.C41H37N5O2S.C40H41N5O3S.C36H35N5O2S/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(25-45-26-38(43-44-45)29-10-6-4-7-11-29)31-20-21-46-39(23-31)40(49-41(46)47)35-24-37(42-36-19-14-27(2)22-34(35)36)30-15-17-33(18-16-30)48-32-12-8-5-9-13-32;1-3-27(24-44-25-37(42-43-44)40(47)18-7-8-19-40)29-17-20-45-36(22-29)38(49-39(45)46)33-23-35(41-34-16-11-26(2)21-32(33)34)28-12-14-31(15-13-28)48-30-9-5-4-6-10-30;1-3-25(22-40-23-33(38-39-40)36(43,27-10-6-4-7-11-27)28-12-8-5-9-13-28)26-17-19-41-32(21-26)34(44-35(41)42)29-16-18-37-31-15-14-24(2)20-30(29)31/h3-24,27,29,31,33,35,44,46,55H,1,25-26,28,30H2,2H3;3-19,22,24,26,28,31,39-40H,1,20-21,23,25H2,2H3;3-6,9-16,21,23,25,27,29,36,38,47H,1,7-8,17-20,22,24H2,2H3;3-16,18,20,23,25-26,32,34,43H,1,17,19,21-22H2,2H3/t33-,35-,44-,46-;28-,31-,39-,40-;27-,29-,36-,38-;25-,26-,32-,34-/m0000/s1
InChIKeyTVQVUGBYQGQZLV-SWROASHVSA-N
XLogP35.88
TPSA344.02 Ų
H-Bond Donors3
H-Bond Acceptors30
Rotatable Bonds37
Heavy Atoms199
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002707.46
LogP ≤ 535.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,7S,8aS)-7-[(2R)-1-[4-(1-hydroxycyclopentyl)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;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-(6-methylquinolin-4-yl)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-7-[(2R)-1-(4-phenyltriazol-1-yl)but-3-en-2-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one?
The IUPAC name of (1S,7S,8aS)-7-[(2R)-1-[4-(1-hydroxycyclopentyl)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;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-(6-methylquinolin-4-yl)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-7-[(2R)-1-(4-phenyltriazol-1-yl)but-3-en-2-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one (CID 160999372) is (1S,7S,8aS)-7-[(2R)-1-[4-(1-hydroxycyclopentyl)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;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-(6-methylquinolin-4-yl)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-7-[(2R)-1-(4-phenyltriazol-1-yl)but-3-en-2-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (1S,7S,8aS)-7-[(2R)-1-[4-(1-hydroxycyclopentyl)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;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-(6-methylquinolin-4-yl)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-7-[(2R)-1-(4-phenyltriazol-1-yl)but-3-en-2-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (1S,7S,8aS)-7-[(2R)-1-[4-(1-hydroxycyclopentyl)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;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-(6-methylquinolin-4-yl)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-7-[(2R)-1-(4-phenyltriazol-1-yl)but-3-en-2-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one is C=C[C@@H](Cn1cc(-c2ccccc2)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(C(O)(c2ccccc2)c2ccccc2)nn1)[C@H]1CCN2C(=O)S[C@@H](c3ccnc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](Cn1cc(C2(O)CCCC2)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-(1-hydroxycyclopentyl)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;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-(6-methylquinolin-4-yl)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-7-[(2R)-1-(4-phenyltriazol-1-yl)but-3-en-2-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one?
The InChIKey is TVQVUGBYQGQZLV-SWROASHVSA-N. The full InChI is InChI=1S/C48H43N5O3S.C41H37N5O2S.C40H41N5O3S.C36H35N5O2S/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(25-45-26-38(43-44-45)29-10-6-4-7-11-29)31-20-21-46-39(23-31)40(49-41(46)47)35-24-37(42-36-19-14-27(2)22-34(35)36)30-15-17-33(18-16-30)48-32-12-8-5-9-13-32;1-3-27(24-44-25-37(42-43-44)40(47)18-7-8-19-40)29-17-20-45-36(22-29)38(49-39(45)46)33-23-35(41-34-16-11-26(2)21-32(33)34)28-12-14-31(15-13-28)48-30-9-5-4-6-10-30;1-3-25(22-40-23-33(38-39-40)36(43,27-10-6-4-7-11-27)28-12-8-5-9-13-28)26-17-19-41-32(21-26)34(44-35(41)42)29-16-18-37-31-15-14-24(2)20-30(29)31/h3-24,27,29,31,33,35,44,46,55H,1,25-26,28,30H2,2H3;3-19,22,24,26,28,31,39-40H,1,20-21,23,25H2,2H3;3-6,9-16,21,23,25,27,29,36,38,47H,1,7-8,17-20,22,24H2,2H3;3-16,18,20,23,25-26,32,34,43H,1,17,19,21-22H2,2H3/t33-,35-,44-,46-;28-,31-,39-,40-;27-,29-,36-,38-;25-,26-,32-,34-/m0000/s1.
What are the key properties of (1S,7S,8aS)-7-[(2R)-1-[4-(1-hydroxycyclopentyl)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;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-(6-methylquinolin-4-yl)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-7-[(2R)-1-(4-phenyltriazol-1-yl)but-3-en-2-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one?
(1S,7S,8aS)-7-[(2R)-1-[4-(1-hydroxycyclopentyl)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;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-(6-methylquinolin-4-yl)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-7-[(2R)-1-(4-phenyltriazol-1-yl)but-3-en-2-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one has a molecular weight of 2707.46 g/mol, XLogP of 35.88, 37 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,8aS)-7-[(2R)-1-[4-(1-hydroxycyclopentyl)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;(1S,7S,8aS)-7-[(2R)-1-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]but-3-en-2-yl]-1-(6-methylquinolin-4-yl)-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one;(1S,7S,8aS)-1-[6-methyl-2-(4-phenoxyphenyl)quinolin-4-yl]-7-[(2R)-1-(4-phenyltriazol-1-yl)but-3-en-2-yl]-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 160999372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).