(7S,8aS)-7-[3-(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;bis((7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-pyridazin-3-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one);(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[(Z)-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)prop-2-enyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;8-(5-methyl-2-pyridinyl)-3-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one

C195H228FN53O10 — CID 158402761

IUPAC(7S,8aS)-7-[3-(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;bis((7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-pyridazin-3-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one);(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[(Z)-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)prop-2-enyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;8-(5-methyl-2-pyridinyl)-3-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one
SMILESCc1ccc(N2CCN3C(=O)C(CCCc4cccn5ncnc45)OCC3C2)nc1.Cc1ccc(N2CCN3C(=O)[C@@H](CCCc4c(F)ccn5ncnc45)C[C@H]3C2)nc1.Cc1ccc(N2CCN3C(=O)[C@@H](CCCc4cccc5nccnc45)C[C@H]3C2)nc1.Cc1ccc(N2CCN3C(=O)[C@@H](CCCc4cccn5ncnc45)C[C@H]3C2)nc1.Cc1ccc(N2CCN3C(=O)[C@@H](CCCc4cccnn4)C[C@H]3C2)nc1.Cc1ccc(N2CCN3C(=O)[C@@H](CCCc4cccnn4)C[C@H]3C2)nc1.Cc1cnc(N2CCN3C(=O)[C@@H](C/C=C\c4cccn5cnnc45)C[C@H]3C2)nc1.Cc1cnc(N2CCN3C(=O)[C@@H](CCCc4cccc5nccnc45)C[C@H]3C2)nc1.Cc1cnc(N2CCN3C(=O)[C@@H](CCCc4cccn5ncnc45)C[C@H]3C2)nc1
InChIInChI=1S/C24H27N5O.C23H26N6O.C22H25FN6O.C22H26N6O2.C22H26N6O.C21H23N7O.C21H25N7O.2C20H25N5O/c1-17-8-9-22(27-15-17)28-12-13-29-20(16-28)14-19(24(29)30)6-2-4-18-5-3-7-21-23(18)26-11-10-25-21;1-16-13-26-23(27-14-16)28-10-11-29-19(15-28)12-18(22(29)30)6-2-4-17-5-3-7-20-21(17)25-9-8-24-20;1-15-5-6-20(24-12-15)27-9-10-28-17(13-27)11-16(22(28)30)3-2-4-18-19(23)7-8-29-21(18)25-14-26-29;1-16-7-8-20(23-12-16)26-10-11-27-18(13-26)14-30-19(22(27)29)6-2-4-17-5-3-9-28-21(17)24-15-25-28;1-16-7-8-20(23-13-16)26-10-11-27-19(14-26)12-18(22(27)29)5-2-4-17-6-3-9-28-21(17)24-15-25-28;1-15-11-22-21(23-12-15)26-8-9-28-18(13-26)10-17(20(28)29)5-2-4-16-6-3-7-27-14-24-25-19(16)27;1-15-11-22-21(23-12-15)26-8-9-27-18(13-26)10-17(20(27)29)5-2-4-16-6-3-7-28-19(16)24-14-25-28;2*1-15-7-8-19(21-13-15)24-10-11-25-18(14-24)12-16(20(25)26)4-2-5-17-6-3-9-22-23-17/h3,5,7-11,15,19-20H,2,4,6,12-14,16H2,1H3;3,5,7-9,13-14,18-19H,2,4,6,10-12,15H2,1H3;5-8,12,14,16-17H,2-4,9-11,13H2,1H3;3,5,7-9,12,15,18-19H,2,4,6,10-11,13-14H2,1H3;3,6-9,13,15,18-19H,2,4-5,10-12,14H2,1H3;2-4,6-7,11-12,14,17-18H,5,8-10,13H2,1H3;3,6-7,11-12,14,17-18H,2,4-5,8-10,13H2,1H3;2*3,6-9,13,16,18H,2,4-5,10-12,14H2,1H3/b;;;;;4-2-;;;/t19-,20-;18-,19-;16-,17-;;18-,19-;2*17-,18-;2*16-,18-/m000.00000/s1
InChIKeyGYHOXHAEQFNJKZ-ZKCDCQQCSA-N
MW3493.33 g/mol
LogP21.51
Rot. Bonds44

About (7S,8aS)-7-[3-(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;bis((7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-pyridazin-3-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one);(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[(Z)-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)prop-2-enyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;8-(5-methyl-2-pyridinyl)-3-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one

(7S,8aS)-7-[3-(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;bis((7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-pyridazin-3-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one);(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[(Z)-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)prop-2-enyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;8-(5-methyl-2-pyridinyl)-3-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one (PubChem CID 158402761) has the molecular formula C195H228FN53O10 and a molecular weight of 3493.33 g/mol. Its IUPAC name is (7S,8aS)-7-[3-(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;bis((7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-pyridazin-3-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one);(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[(Z)-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)prop-2-enyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;8-(5-methyl-2-pyridinyl)-3-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one.

Molecular Properties

Compound Name(7S,8aS)-7-[3-(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;bis((7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-pyridazin-3-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one);(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[(Z)-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)prop-2-enyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;8-(5-methyl-2-pyridinyl)-3-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one
PubChem CID158402761
Molecular FormulaC195H228FN53O10
Molecular Weight3493.33 g/mol
Exact Mass3490.89
IUPAC Name(7S,8aS)-7-[3-(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;bis((7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-pyridazin-3-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one);(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[(Z)-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)prop-2-enyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;8-(5-methyl-2-pyridinyl)-3-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one
SMILESCc1ccc(N2CCN3C(=O)C(CCCc4cccn5ncnc45)OCC3C2)nc1.Cc1ccc(N2CCN3C(=O)[C@@H](CCCc4c(F)ccn5ncnc45)C[C@H]3C2)nc1.Cc1ccc(N2CCN3C(=O)[C@@H](CCCc4cccc5nccnc45)C[C@H]3C2)nc1.Cc1ccc(N2CCN3C(=O)[C@@H](CCCc4cccn5ncnc45)C[C@H]3C2)nc1.Cc1ccc(N2CCN3C(=O)[C@@H](CCCc4cccnn4)C[C@H]3C2)nc1.Cc1ccc(N2CCN3C(=O)[C@@H](CCCc4cccnn4)C[C@H]3C2)nc1.Cc1cnc(N2CCN3C(=O)[C@@H](C/C=C\c4cccn5cnnc45)C[C@H]3C2)nc1.Cc1cnc(N2CCN3C(=O)[C@@H](CCCc4cccc5nccnc45)C[C@H]3C2)nc1.Cc1cnc(N2CCN3C(=O)[C@@H](CCCc4cccn5ncnc45)C[C@H]3C2)nc1
InChIInChI=1S/C24H27N5O.C23H26N6O.C22H25FN6O.C22H26N6O2.C22H26N6O.C21H23N7O.C21H25N7O.2C20H25N5O/c1-17-8-9-22(27-15-17)28-12-13-29-20(16-28)14-19(24(29)30)6-2-4-18-5-3-7-21-23(18)26-11-10-25-21;1-16-13-26-23(27-14-16)28-10-11-29-19(15-28)12-18(22(29)30)6-2-4-17-5-3-7-20-21(17)25-9-8-24-20;1-15-5-6-20(24-12-15)27-9-10-28-17(13-27)11-16(22(28)30)3-2-4-18-19(23)7-8-29-21(18)25-14-26-29;1-16-7-8-20(23-12-16)26-10-11-27-18(13-26)14-30-19(22(27)29)6-2-4-17-5-3-9-28-21(17)24-15-25-28;1-16-7-8-20(23-13-16)26-10-11-27-19(14-26)12-18(22(27)29)5-2-4-17-6-3-9-28-21(17)24-15-25-28;1-15-11-22-21(23-12-15)26-8-9-28-18(13-26)10-17(20(28)29)5-2-4-16-6-3-7-27-14-24-25-19(16)27;1-15-11-22-21(23-12-15)26-8-9-27-18(13-26)10-17(20(27)29)5-2-4-16-6-3-7-28-19(16)24-14-25-28;2*1-15-7-8-19(21-13-15)24-10-11-25-18(14-24)12-16(20(25)26)4-2-5-17-6-3-9-22-23-17/h3,5,7-11,15,19-20H,2,4,6,12-14,16H2,1H3;3,5,7-9,13-14,18-19H,2,4,6,10-12,15H2,1H3;5-8,12,14,16-17H,2-4,9-11,13H2,1H3;3,5,7-9,12,15,18-19H,2,4,6,10-11,13-14H2,1H3;3,6-9,13,15,18-19H,2,4-5,10-12,14H2,1H3;2-4,6-7,11-12,14,17-18H,5,8-10,13H2,1H3;3,6-7,11-12,14,17-18H,2,4-5,8-10,13H2,1H3;2*3,6-9,13,16,18H,2,4-5,10-12,14H2,1H3/b;;;;;4-2-;;;/t19-,20-;18-,19-;16-,17-;;18-,19-;2*17-,18-;2*16-,18-/m000.00000/s1
InChIKeyGYHOXHAEQFNJKZ-ZKCDCQQCSA-N
XLogP21.51
TPSA629.93 Ų
H-Bond Donors
H-Bond Acceptors54
Rotatable Bonds44
Heavy Atoms259
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003493.33
LogP ≤ 521.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1054

Analyze (7S,8aS)-7-[3-(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;bis((7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-pyridazin-3-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one);(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[(Z)-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)prop-2-enyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;8-(5-methyl-2-pyridinyl)-3-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one with MolForge

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What is the IUPAC name of (7S,8aS)-7-[3-(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;bis((7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-pyridazin-3-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one);(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[(Z)-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)prop-2-enyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;8-(5-methyl-2-pyridinyl)-3-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one?
The IUPAC name of (7S,8aS)-7-[3-(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;bis((7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-pyridazin-3-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one);(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[(Z)-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)prop-2-enyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;8-(5-methyl-2-pyridinyl)-3-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one (CID 158402761) is (7S,8aS)-7-[3-(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;bis((7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-pyridazin-3-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one);(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[(Z)-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)prop-2-enyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;8-(5-methyl-2-pyridinyl)-3-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one.
What is the SMILES notation for (7S,8aS)-7-[3-(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;bis((7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-pyridazin-3-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one);(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[(Z)-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)prop-2-enyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;8-(5-methyl-2-pyridinyl)-3-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one?
The canonical SMILES for (7S,8aS)-7-[3-(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;bis((7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-pyridazin-3-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one);(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[(Z)-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)prop-2-enyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;8-(5-methyl-2-pyridinyl)-3-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one is Cc1ccc(N2CCN3C(=O)C(CCCc4cccn5ncnc45)OCC3C2)nc1.Cc1ccc(N2CCN3C(=O)[C@@H](CCCc4c(F)ccn5ncnc45)C[C@H]3C2)nc1.Cc1ccc(N2CCN3C(=O)[C@@H](CCCc4cccc5nccnc45)C[C@H]3C2)nc1.Cc1ccc(N2CCN3C(=O)[C@@H](CCCc4cccn5ncnc45)C[C@H]3C2)nc1.Cc1ccc(N2CCN3C(=O)[C@@H](CCCc4cccnn4)C[C@H]3C2)nc1.Cc1ccc(N2CCN3C(=O)[C@@H](CCCc4cccnn4)C[C@H]3C2)nc1.Cc1cnc(N2CCN3C(=O)[C@@H](C/C=C\c4cccn5cnnc45)C[C@H]3C2)nc1.Cc1cnc(N2CCN3C(=O)[C@@H](CCCc4cccc5nccnc45)C[C@H]3C2)nc1.Cc1cnc(N2CCN3C(=O)[C@@H](CCCc4cccn5ncnc45)C[C@H]3C2)nc1.
What is the InChIKey of (7S,8aS)-7-[3-(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;bis((7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-pyridazin-3-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one);(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[(Z)-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)prop-2-enyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;8-(5-methyl-2-pyridinyl)-3-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one?
The InChIKey is GYHOXHAEQFNJKZ-ZKCDCQQCSA-N. The full InChI is InChI=1S/C24H27N5O.C23H26N6O.C22H25FN6O.C22H26N6O2.C22H26N6O.C21H23N7O.C21H25N7O.2C20H25N5O/c1-17-8-9-22(27-15-17)28-12-13-29-20(16-28)14-19(24(29)30)6-2-4-18-5-3-7-21-23(18)26-11-10-25-21;1-16-13-26-23(27-14-16)28-10-11-29-19(15-28)12-18(22(29)30)6-2-4-17-5-3-7-20-21(17)25-9-8-24-20;1-15-5-6-20(24-12-15)27-9-10-28-17(13-27)11-16(22(28)30)3-2-4-18-19(23)7-8-29-21(18)25-14-26-29;1-16-7-8-20(23-12-16)26-10-11-27-18(13-26)14-30-19(22(27)29)6-2-4-17-5-3-9-28-21(17)24-15-25-28;1-16-7-8-20(23-13-16)26-10-11-27-19(14-26)12-18(22(27)29)5-2-4-17-6-3-9-28-21(17)24-15-25-28;1-15-11-22-21(23-12-15)26-8-9-28-18(13-26)10-17(20(28)29)5-2-4-16-6-3-7-27-14-24-25-19(16)27;1-15-11-22-21(23-12-15)26-8-9-27-18(13-26)10-17(20(27)29)5-2-4-16-6-3-7-28-19(16)24-14-25-28;2*1-15-7-8-19(21-13-15)24-10-11-25-18(14-24)12-16(20(25)26)4-2-5-17-6-3-9-22-23-17/h3,5,7-11,15,19-20H,2,4,6,12-14,16H2,1H3;3,5,7-9,13-14,18-19H,2,4,6,10-12,15H2,1H3;5-8,12,14,16-17H,2-4,9-11,13H2,1H3;3,5,7-9,12,15,18-19H,2,4,6,10-11,13-14H2,1H3;3,6-9,13,15,18-19H,2,4-5,10-12,14H2,1H3;2-4,6-7,11-12,14,17-18H,5,8-10,13H2,1H3;3,6-7,11-12,14,17-18H,2,4-5,8-10,13H2,1H3;2*3,6-9,13,16,18H,2,4-5,10-12,14H2,1H3/b;;;;;4-2-;;;/t19-,20-;18-,19-;16-,17-;;18-,19-;2*17-,18-;2*16-,18-/m000.00000/s1.
What are the key properties of (7S,8aS)-7-[3-(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;bis((7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-pyridazin-3-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one);(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[(Z)-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)prop-2-enyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;8-(5-methyl-2-pyridinyl)-3-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one?
(7S,8aS)-7-[3-(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;bis((7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-pyridazin-3-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one);(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[(Z)-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)prop-2-enyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;8-(5-methyl-2-pyridinyl)-3-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one has a molecular weight of 3493.33 g/mol, XLogP of 21.51, 44 rotatable bonds, 0 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-7-[3-(7-fluoro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2-(5-methyl-2-pyridinyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;bis((7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-pyridazin-3-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one);(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methyl-2-pyridinyl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-(3-quinoxalin-5-ylpropyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[(Z)-3-([1,2,4]triazolo[4,3-a]pyridin-8-yl)prop-2-enyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-2-(5-methylpyrimidin-2-yl)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;8-(5-methyl-2-pyridinyl)-3-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-4-one is sourced from PubChem (CID 158402761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).