(8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7R,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-bromo-1,3-benzothiazole;3-bromoprop-1-yne;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)prop-2-ynyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde

C157H190Br2F6IN25O18S6 — CID 159660108

IUPAC(8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7R,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-bromo-1,3-benzothiazole;3-bromoprop-1-yne;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)prop-2-ynyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde
SMILESBrc1cccc2ncsc12.C#CCBr.C#CCC1C[C@H]2CN(C(=O)OC(C)(C)C)CCN2C1=O.CC(C)(C)OC(=O)N1CCN2C(=O)C(CC#Cc3cccc4ncsc34)C[C@H]2C1.CC(C)(C)OC(=O)N1CCN2C(=O)C(CCCc3cccc4ncsc34)C[C@H]2C1.CC(C)(C)OC(=O)N1CCN2C(=O)CC[C@H]2C1.CO.Fc1cnccc1I.O=C1C(CCCc2cccc3ncsc23)C[C@H]2CNCCN12.O=C1CC[C@H]2CNCCN12.O=C1[C@@H](CCCc2cccc3ncsc23)C[C@H]2CN(c3ccncc3F)CCN12.O=C1[C@H](CCCc2cccc3ncsc23)C[C@H]2CN(c3ccncc3F)CCN12.O=CC(F)(F)F
InChIInChI=1S/2C22H23FN4OS.C22H29N3O3S.C22H25N3O3S.C17H21N3OS.C15H22N2O3.C12H20N2O3.C7H4BrNS.C7H12N2O.C5H3FIN.C3H3Br.C2HF3O.CH4O/c2*23-18-12-24-8-7-20(18)26-9-10-27-17(13-26)11-16(22(27)28)5-1-3-15-4-2-6-19-21(15)29-14-25-19;2*1-22(2,3)28-21(27)24-10-11-25-17(13-24)12-16(20(25)26)8-4-6-15-7-5-9-18-19(15)29-14-23-18;21-17-13(9-14-10-18-7-8-20(14)17)5-1-3-12-4-2-6-15-16(12)22-11-19-15;1-5-6-11-9-12-10-16(7-8-17(12)13(11)18)14(19)20-15(2,3)4;1-12(2,3)17-11(16)13-6-7-14-9(8-13)4-5-10(14)15;8-5-2-1-3-6-7(5)10-4-9-6;10-7-2-1-6-5-8-3-4-9(6)7;6-4-3-8-2-1-5(4)7;1-2-3-4;3-2(4,5)1-6;1-2/h2*2,4,6-8,12,14,16-17H,1,3,5,9-11,13H2;5,7,9,14,16-17H,4,6,8,10-13H2,1-3H3;5,7,9,14,16-17H,8,10-13H2,1-3H3;2,4,6,11,13-14,18H,1,3,5,7-10H2;1,11-12H,6-10H2,2-4H3;9H,4-8H2,1-3H3;1-4H;6,8H,1-5H2;1-3H;1H,3H2;1H;2H,1H3/t16-,17+;16-,17-;2*16?,17-;13?,14-;11?,12-;9-;;6-;;;;/m1000000.0..../s1
InChIKeyMSROLXDVQNFGPP-AFHQEPDHSA-N
MW3308.51 g/mol
LogP26.35
Rot. Bonds20

About (8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7R,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-bromo-1,3-benzothiazole;3-bromoprop-1-yne;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)prop-2-ynyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde

(8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7R,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-bromo-1,3-benzothiazole;3-bromoprop-1-yne;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)prop-2-ynyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde (PubChem CID 159660108) has the molecular formula C157H190Br2F6IN25O18S6 and a molecular weight of 3308.51 g/mol. Its IUPAC name is (8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7R,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-bromo-1,3-benzothiazole;3-bromoprop-1-yne;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)prop-2-ynyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7R,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-bromo-1,3-benzothiazole;3-bromoprop-1-yne;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)prop-2-ynyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde
PubChem CID159660108
Molecular FormulaC157H190Br2F6IN25O18S6
Molecular Weight3308.51 g/mol
Exact Mass3304.04
IUPAC Name(8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7R,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-bromo-1,3-benzothiazole;3-bromoprop-1-yne;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)prop-2-ynyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde
SMILESBrc1cccc2ncsc12.C#CCBr.C#CCC1C[C@H]2CN(C(=O)OC(C)(C)C)CCN2C1=O.CC(C)(C)OC(=O)N1CCN2C(=O)C(CC#Cc3cccc4ncsc34)C[C@H]2C1.CC(C)(C)OC(=O)N1CCN2C(=O)C(CCCc3cccc4ncsc34)C[C@H]2C1.CC(C)(C)OC(=O)N1CCN2C(=O)CC[C@H]2C1.CO.Fc1cnccc1I.O=C1C(CCCc2cccc3ncsc23)C[C@H]2CNCCN12.O=C1CC[C@H]2CNCCN12.O=C1[C@@H](CCCc2cccc3ncsc23)C[C@H]2CN(c3ccncc3F)CCN12.O=C1[C@H](CCCc2cccc3ncsc23)C[C@H]2CN(c3ccncc3F)CCN12.O=CC(F)(F)F
InChIInChI=1S/2C22H23FN4OS.C22H29N3O3S.C22H25N3O3S.C17H21N3OS.C15H22N2O3.C12H20N2O3.C7H4BrNS.C7H12N2O.C5H3FIN.C3H3Br.C2HF3O.CH4O/c2*23-18-12-24-8-7-20(18)26-9-10-27-17(13-26)11-16(22(27)28)5-1-3-15-4-2-6-19-21(15)29-14-25-19;2*1-22(2,3)28-21(27)24-10-11-25-17(13-24)12-16(20(25)26)8-4-6-15-7-5-9-18-19(15)29-14-23-18;21-17-13(9-14-10-18-7-8-20(14)17)5-1-3-12-4-2-6-15-16(12)22-11-19-15;1-5-6-11-9-12-10-16(7-8-17(12)13(11)18)14(19)20-15(2,3)4;1-12(2,3)17-11(16)13-6-7-14-9(8-13)4-5-10(14)15;8-5-2-1-3-6-7(5)10-4-9-6;10-7-2-1-6-5-8-3-4-9(6)7;6-4-3-8-2-1-5(4)7;1-2-3-4;3-2(4,5)1-6;1-2/h2*2,4,6-8,12,14,16-17H,1,3,5,9-11,13H2;5,7,9,14,16-17H,4,6,8,10-13H2,1-3H3;5,7,9,14,16-17H,8,10-13H2,1-3H3;2,4,6,11,13-14,18H,1,3,5,7-10H2;1,11-12H,6-10H2,2-4H3;9H,4-8H2,1-3H3;1-4H;6,8H,1-5H2;1-3H;1H,3H2;1H;2H,1H3/t16-,17+;16-,17-;2*16?,17-;13?,14-;11?,12-;9-;;6-;;;;/m1000000.0..../s1
InChIKeyMSROLXDVQNFGPP-AFHQEPDHSA-N
XLogP26.35
TPSA464.49 Ų
H-Bond Donors3
H-Bond Acceptors37
Rotatable Bonds20
Heavy Atoms215
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003308.51
LogP ≤ 526.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7R,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-bromo-1,3-benzothiazole;3-bromoprop-1-yne;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)prop-2-ynyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

7-bromo-1,3-benzothiazole;tert-butyl piperidine-1-carboxylate;bis(7-piperidin-1-yl-1,3-benzothiazole)
CID 159456886
5-[(4R,9aS)-8-(2,3-dihydro-1H-isoindol-4-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;5-[(4R,9aS)-4-methyl-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazin-2-yl]quinoline-8-carbonitrile;tert-butyl 4-[(4R,9aS)-2-(8-cyanoquinolin-5-yl)-4-methyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate
CID 167686151
(9aR)-1,6,7,8,9,9a-hexahydropyrazino[2,1-c][1,4]oxazin-4-one;tert-butyl (9aR)-4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate;hydrochloride
CID 159151238
tert-butyl (6aR)-4-(3,3,3-trifluoropropyl)-6,6a,7,9,10,11-hexahydro-5H-[1,4]diazepino[1,2-a][1,8]naphthyridine-8-carboxylate
CID 134265682
tert-butyl 3-oxo-4-[(3S)-piperidin-3-yl]piperazine-1-carboxylate
CID 97300286
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820793
1-(isoquinolin-5-ylmethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 69098806
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl (4aR)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxaline-3-carboxylate
CID 92981393
tert-butyl 3-(2-oxopyrrolidin-1-yl)pyrrolidine-1-carboxylate
CID 170992985
2-bromo-3-(cyclopropylmethoxy)pyridine;tert-butyl 4-[3-(cyclopropylmethoxy)-2-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate
CID 157071927
tert-butyl 4-[4-(3-bromo-4-pyridinyl)-5-(4-fluorophenyl)-1H-pyrrol-2-yl]piperidine-1-carboxylate
CID 155715274

Frequently Asked Questions

What is the IUPAC name of (8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7R,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-bromo-1,3-benzothiazole;3-bromoprop-1-yne;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)prop-2-ynyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7R,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-bromo-1,3-benzothiazole;3-bromoprop-1-yne;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)prop-2-ynyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde (CID 159660108) is (8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7R,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-bromo-1,3-benzothiazole;3-bromoprop-1-yne;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)prop-2-ynyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7R,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-bromo-1,3-benzothiazole;3-bromoprop-1-yne;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)prop-2-ynyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7R,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-bromo-1,3-benzothiazole;3-bromoprop-1-yne;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)prop-2-ynyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde is Brc1cccc2ncsc12.C#CCBr.C#CCC1C[C@H]2CN(C(=O)OC(C)(C)C)CCN2C1=O.CC(C)(C)OC(=O)N1CCN2C(=O)C(CC#Cc3cccc4ncsc34)C[C@H]2C1.CC(C)(C)OC(=O)N1CCN2C(=O)C(CCCc3cccc4ncsc34)C[C@H]2C1.CC(C)(C)OC(=O)N1CCN2C(=O)CC[C@H]2C1.CO.Fc1cnccc1I.O=C1C(CCCc2cccc3ncsc23)C[C@H]2CNCCN12.O=C1CC[C@H]2CNCCN12.O=C1[C@@H](CCCc2cccc3ncsc23)C[C@H]2CN(c3ccncc3F)CCN12.O=C1[C@H](CCCc2cccc3ncsc23)C[C@H]2CN(c3ccncc3F)CCN12.O=CC(F)(F)F.
What is the InChIKey of (8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7R,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-bromo-1,3-benzothiazole;3-bromoprop-1-yne;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)prop-2-ynyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde?
The InChIKey is MSROLXDVQNFGPP-AFHQEPDHSA-N. The full InChI is InChI=1S/2C22H23FN4OS.C22H29N3O3S.C22H25N3O3S.C17H21N3OS.C15H22N2O3.C12H20N2O3.C7H4BrNS.C7H12N2O.C5H3FIN.C3H3Br.C2HF3O.CH4O/c2*23-18-12-24-8-7-20(18)26-9-10-27-17(13-26)11-16(22(27)28)5-1-3-15-4-2-6-19-21(15)29-14-25-19;2*1-22(2,3)28-21(27)24-10-11-25-17(13-24)12-16(20(25)26)8-4-6-15-7-5-9-18-19(15)29-14-23-18;21-17-13(9-14-10-18-7-8-20(14)17)5-1-3-12-4-2-6-15-16(12)22-11-19-15;1-5-6-11-9-12-10-16(7-8-17(12)13(11)18)14(19)20-15(2,3)4;1-12(2,3)17-11(16)13-6-7-14-9(8-13)4-5-10(14)15;8-5-2-1-3-6-7(5)10-4-9-6;10-7-2-1-6-5-8-3-4-9(6)7;6-4-3-8-2-1-5(4)7;1-2-3-4;3-2(4,5)1-6;1-2/h2*2,4,6-8,12,14,16-17H,1,3,5,9-11,13H2;5,7,9,14,16-17H,4,6,8,10-13H2,1-3H3;5,7,9,14,16-17H,8,10-13H2,1-3H3;2,4,6,11,13-14,18H,1,3,5,7-10H2;1,11-12H,6-10H2,2-4H3;9H,4-8H2,1-3H3;1-4H;6,8H,1-5H2;1-3H;1H,3H2;1H;2H,1H3/t16-,17+;16-,17-;2*16?,17-;13?,14-;11?,12-;9-;;6-;;;;/m1000000.0..../s1.
What are the key properties of (8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7R,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-bromo-1,3-benzothiazole;3-bromoprop-1-yne;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)prop-2-ynyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde?
(8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7R,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-bromo-1,3-benzothiazole;3-bromoprop-1-yne;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)prop-2-ynyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde has a molecular weight of 3308.51 g/mol, XLogP of 26.35, 20 rotatable bonds, 3 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7R,8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-2-(3-fluoro-4-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;7-bromo-1,3-benzothiazole;3-bromoprop-1-yne;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)propyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-7-[3-(1,3-benzothiazol-7-yl)prop-2-ynyl]-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;tert-butyl (8aS)-6-oxo-7-prop-2-ynyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate;3-fluoro-4-iodopyridine;methanol;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159660108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).