acetic acid;N-[(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]-1-benzofuran-2-sulfonamide;N-[(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]naphthalene-1-sulfonamide;N-[(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]-6-phenoxypyridine-3-sulfonamide;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;methane

C171H172N14O20S6 — CID 161232611

IUPACacetic acid;N-[(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]-1-benzofuran-2-sulfonamide;N-[(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]naphthalene-1-sulfonamide;N-[(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]-6-phenoxypyridine-3-sulfonamide;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;methane
SMILESC.C=CC1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@@H](CNS(=O)(=O)c1cc2ccccc2o1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](CNS(=O)(=O)c1ccc(Oc2ccccc2)nc1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](CNS(=O)(=O)c1cccc2ccccc12)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1.C=C[C@H]1CNCC[C@H]1CCC(=O)c1ccnc2ccc(OC)cc12.CC(=O)O
InChIInChI=1S/C44H40N4O5S2.C43H39N3O4S2.C41H37N3O5S2.2C20H24N2O2.C2H4O2.CH4/c1-3-30(27-46-55(50,51)36-19-21-42(45-28-36)53-34-12-8-5-9-13-34)32-22-23-48-41(25-32)43(54-44(48)49)38-26-40(47-39-20-14-29(2)24-37(38)39)31-15-17-35(18-16-31)52-33-10-6-4-7-11-33;1-3-29(27-44-52(48,49)41-15-9-11-30-10-7-8-14-35(30)41)32-22-23-46-40(25-32)42(51-43(46)47)37-26-39(45-38-21-16-28(2)24-36(37)38)31-17-19-34(20-18-31)50-33-12-5-4-6-13-33;1-3-27(25-42-51(46,47)39-23-30-9-7-8-12-38(30)49-39)29-19-20-44-37(22-29)40(50-41(44)45)34-24-36(43-35-18-13-26(2)21-33(34)35)28-14-16-32(17-15-28)48-31-10-5-4-6-11-31;1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-3-14-13-21-10-8-15(14)4-7-20(23)17-9-11-22-19-6-5-16(24-2)12-18(17)19;1-2(3)4;/h3-21,24,26,28,30,32,41,43,46H,1,22-23,25,27H2,2H3;3-21,24,26,29,32,40,42,44H,1,22-23,25,27H2,2H3;3-18,21,23-24,27,29,37,40,42H,1,19-20,22,25H2,2H3;3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;3,5-6,9,11-12,14-15,21H,1,4,7-8,10,13H2,2H3;1H3,(H,3,4);1H4/t30-,32-,41-,43-;29-,32-,40-,42-;27-,29-,37-,40-;13?,14?,19-,20+;14-,15+;;/m00000../s1
InChIKeyGNGQJULWPVNYEA-CONDAGBWSA-N
MW2935.74 g/mol
LogP36.92
Rot. Bonds42

About acetic acid;N-[(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]-1-benzofuran-2-sulfonamide;N-[(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]naphthalene-1-sulfonamide;N-[(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]-6-phenoxypyridine-3-sulfonamide;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;methane

acetic acid;N-[(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]-1-benzofuran-2-sulfonamide;N-[(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]naphthalene-1-sulfonamide;N-[(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]-6-phenoxypyridine-3-sulfonamide;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;methane (PubChem CID 161232611) has the molecular formula C171H172N14O20S6 and a molecular weight of 2935.74 g/mol. Its IUPAC name is acetic acid;N-[(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]-1-benzofuran-2-sulfonamide;N-[(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]naphthalene-1-sulfonamide;N-[(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]-6-phenoxypyridine-3-sulfonamide;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;methane.

Molecular Properties

Compound Nameacetic acid;N-[(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]-1-benzofuran-2-sulfonamide;N-[(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]naphthalene-1-sulfonamide;N-[(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]-6-phenoxypyridine-3-sulfonamide;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;methane
PubChem CID161232611
Molecular FormulaC171H172N14O20S6
Molecular Weight2935.74 g/mol
Exact Mass2933.12
IUPAC Nameacetic acid;N-[(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]-1-benzofuran-2-sulfonamide;N-[(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]naphthalene-1-sulfonamide;N-[(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]-6-phenoxypyridine-3-sulfonamide;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;methane
SMILESC.C=CC1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@@H](CNS(=O)(=O)c1cc2ccccc2o1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](CNS(=O)(=O)c1ccc(Oc2ccccc2)nc1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](CNS(=O)(=O)c1cccc2ccccc12)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1.C=C[C@H]1CNCC[C@H]1CCC(=O)c1ccnc2ccc(OC)cc12.CC(=O)O
InChIInChI=1S/C44H40N4O5S2.C43H39N3O4S2.C41H37N3O5S2.2C20H24N2O2.C2H4O2.CH4/c1-3-30(27-46-55(50,51)36-19-21-42(45-28-36)53-34-12-8-5-9-13-34)32-22-23-48-41(25-32)43(54-44(48)49)38-26-40(47-39-20-14-29(2)24-37(38)39)31-15-17-35(18-16-31)52-33-10-6-4-7-11-33;1-3-29(27-44-52(48,49)41-15-9-11-30-10-7-8-14-35(30)41)32-22-23-46-40(25-32)42(51-43(46)47)37-26-39(45-38-21-16-28(2)24-36(37)38)31-17-19-34(20-18-31)50-33-12-5-4-6-13-33;1-3-27(25-42-51(46,47)39-23-30-9-7-8-12-38(30)49-39)29-19-20-44-37(22-29)40(50-41(44)45)34-24-36(43-35-18-13-26(2)21-33(34)35)28-14-16-32(17-15-28)48-31-10-5-4-6-11-31;1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-3-14-13-21-10-8-15(14)4-7-20(23)17-9-11-22-19-6-5-16(24-2)12-18(17)19;1-2(3)4;/h3-21,24,26,28,30,32,41,43,46H,1,22-23,25,27H2,2H3;3-21,24,26,29,32,40,42,44H,1,22-23,25,27H2,2H3;3-18,21,23-24,27,29,37,40,42H,1,19-20,22,25H2,2H3;3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;3,5-6,9,11-12,14-15,21H,1,4,7-8,10,13H2,2H3;1H3,(H,3,4);1H4/t30-,32-,41-,43-;29-,32-,40-,42-;27-,29-,37-,40-;13?,14?,19-,20+;14-,15+;;/m00000../s1
InChIKeyGNGQJULWPVNYEA-CONDAGBWSA-N
XLogP36.92
TPSA435.17 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds42
Heavy Atoms211
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002935.74
LogP ≤ 536.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze acetic acid;N-[(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]-1-benzofuran-2-sulfonamide;N-[(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]naphthalene-1-sulfonamide;N-[(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]-6-phenoxypyridine-3-sulfonamide;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;methane with MolForge

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Related Compounds

N-[(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]-1-benzofuran-2-sulfonamide;N-[(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]naphthalene-1-sulfonamide;benzyl (4aR,8aS)-7-(6-hydroxyquinolin-4-yl)-3,4,4a,5,6,8a-hexahydro-1H-isoquinoline-2-carboxylate;benzyl (3R,4R)-3-ethenyl-4-[3-[6-methoxy-2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]quinolin-4-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 157760088
N-[(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]-1-benzofuran-2-sulfonamide;N-[(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]naphthalene-1-sulfonamide
CID 158344766
N-[(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]-4-methylbenzenesulfonamide;N-[(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]-6-phenoxypyridine-3-sulfonamide;N-[4-[[(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]sulfamoyl]phenyl]acetamide;N-[(2R)-2-[(1S,7S,8aS)-1-(6-methylquinolin-4-yl)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridin-7-yl]but-3-enyl]-1-benzofuran-2-sulfonamide
CID 159097040

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[(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]-1-benzofuran-2-sulfonamide;N-[(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]naphthalene-1-sulfonamide;N-[(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]-6-phenoxypyridine-3-sulfonamide;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;methane?
The IUPAC name of acetic acid;N-[(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]-1-benzofuran-2-sulfonamide;N-[(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]naphthalene-1-sulfonamide;N-[(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]-6-phenoxypyridine-3-sulfonamide;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;methane (CID 161232611) is acetic acid;N-[(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]-1-benzofuran-2-sulfonamide;N-[(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]naphthalene-1-sulfonamide;N-[(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]-6-phenoxypyridine-3-sulfonamide;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;methane.
What is the SMILES notation for acetic acid;N-[(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]-1-benzofuran-2-sulfonamide;N-[(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]naphthalene-1-sulfonamide;N-[(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]-6-phenoxypyridine-3-sulfonamide;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;methane?
The canonical SMILES for acetic acid;N-[(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]-1-benzofuran-2-sulfonamide;N-[(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]naphthalene-1-sulfonamide;N-[(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]-6-phenoxypyridine-3-sulfonamide;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;methane is C.C=CC1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@@H](CNS(=O)(=O)c1cc2ccccc2o1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](CNS(=O)(=O)c1ccc(Oc2ccccc2)nc1)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1.C=C[C@@H](CNS(=O)(=O)c1cccc2ccccc12)[C@H]1CCN2C(=O)S[C@@H](c3cc(-c4ccc(Oc5ccccc5)cc4)nc4ccc(C)cc34)[C@@H]2C1.C=C[C@H]1CNCC[C@H]1CCC(=O)c1ccnc2ccc(OC)cc12.CC(=O)O.
What is the InChIKey of acetic acid;N-[(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]-1-benzofuran-2-sulfonamide;N-[(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]naphthalene-1-sulfonamide;N-[(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]-6-phenoxypyridine-3-sulfonamide;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;methane?
The InChIKey is GNGQJULWPVNYEA-CONDAGBWSA-N. The full InChI is InChI=1S/C44H40N4O5S2.C43H39N3O4S2.C41H37N3O5S2.2C20H24N2O2.C2H4O2.CH4/c1-3-30(27-46-55(50,51)36-19-21-42(45-28-36)53-34-12-8-5-9-13-34)32-22-23-48-41(25-32)43(54-44(48)49)38-26-40(47-39-20-14-29(2)24-37(38)39)31-15-17-35(18-16-31)52-33-10-6-4-7-11-33;1-3-29(27-44-52(48,49)41-15-9-11-30-10-7-8-14-35(30)41)32-22-23-46-40(25-32)42(51-43(46)47)37-26-39(45-38-21-16-28(2)24-36(37)38)31-17-19-34(20-18-31)50-33-12-5-4-6-13-33;1-3-27(25-42-51(46,47)39-23-30-9-7-8-12-38(30)49-39)29-19-20-44-37(22-29)40(50-41(44)45)34-24-36(43-35-18-13-26(2)21-33(34)35)28-14-16-32(17-15-28)48-31-10-5-4-6-11-31;1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-3-14-13-21-10-8-15(14)4-7-20(23)17-9-11-22-19-6-5-16(24-2)12-18(17)19;1-2(3)4;/h3-21,24,26,28,30,32,41,43,46H,1,22-23,25,27H2,2H3;3-21,24,26,29,32,40,42,44H,1,22-23,25,27H2,2H3;3-18,21,23-24,27,29,37,40,42H,1,19-20,22,25H2,2H3;3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;3,5-6,9,11-12,14-15,21H,1,4,7-8,10,13H2,2H3;1H3,(H,3,4);1H4/t30-,32-,41-,43-;29-,32-,40-,42-;27-,29-,37-,40-;13?,14?,19-,20+;14-,15+;;/m00000../s1.
What are the key properties of acetic acid;N-[(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]-1-benzofuran-2-sulfonamide;N-[(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]naphthalene-1-sulfonamide;N-[(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]-6-phenoxypyridine-3-sulfonamide;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;methane?
acetic acid;N-[(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]-1-benzofuran-2-sulfonamide;N-[(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]naphthalene-1-sulfonamide;N-[(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]-6-phenoxypyridine-3-sulfonamide;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;methane has a molecular weight of 2935.74 g/mol, XLogP of 36.92, 42 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[(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]-1-benzofuran-2-sulfonamide;N-[(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]naphthalene-1-sulfonamide;N-[(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]-6-phenoxypyridine-3-sulfonamide;(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;3-[(3R,4R)-3-ethenylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-one;methane is sourced from PubChem (CID 161232611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).