4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-p...
C21H29N5O2.C6H8O7
112457-95-1 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  45 48 0 0 0
M  V30 BEGIN ATOM
M  V30 1 O 4.5995 13.6414 0.0 0
M  V30 2 O 4.5995 8.2204 0.0 0
M  V30 3 C 6.5687 10.9310 0.0 0
M  V30 4 C 7.3387 12.2646 0.0 0
M  V30 5 C 8.8787 12.2646 0.0 0
M  V30 6 C 9.6487 13.5983 0.0 0
M  V30 7 C 2.6590 11.7010 0.0 0 CFG=2
M  V30 8 C 2.6590 10.1610 0.0 0 CFG=1
M  V30 9 C 1.3346 12.4710 0.0 0 CFG=1
M  V30 10 C 4.1235 12.1769 0.0 0
M  V30 11 C 1.3346 9.3910 0.0 0 CFG=2
M  V30 12 C 4.1235 9.6850 0.0 0
M  V30 13 C 0.8624 10.9310 0.0 0
M  V30 14 C 0.0000 11.7010 0.0 0
M  V30 15 N 5.0287 10.9310 0.0 0
M  V30 16 C 0.0000 10.1610 0.0 0
M  V30 17 N 11.1887 13.5983 0.0 0
M  V30 18 C 11.9587 14.9319 0.0 0
M  V30 19 C 11.9587 12.2646 0.0 0
M  V30 20 C 13.4988 14.9319 0.0 0
M  V30 21 C 13.4988 12.2646 0.0 0
M  V30 22 N 14.2688 13.5983 0.0 0
M  V30 23 C 15.8088 13.5983 0.0 0
M  V30 24 N 16.5788 14.9319 0.0 0
M  V30 25 N 16.5788 12.2646 0.0 0
M  V30 26 C 18.1188 14.9319 0.0 0
M  V30 27 C 18.1188 12.2646 0.0 0
M  V30 28 C 18.8888 13.5983 0.0 0
M  V30 29 H 2.8222 13.2322 0.0 0
M  V30 30 H 2.8222 8.6296 0.0 0
M  V30 31 H 1.3370 14.0110 0.0 0
M  V30 32 H 1.3370 7.8510 0.0 0
M  V30 33 C 8.7776 4.0010 0.0 0
M  V30 34 C 8.0075 2.6673 0.0 0
M  V30 35 C 10.1112 3.2310 0.0 0
M  V30 36 C 7.4439 4.7710 0.0 0
M  V30 37 O 9.5476 5.3348 0.0 0
M  V30 38 C 8.7776 1.3337 0.0 0
M  V30 39 C 11.4449 4.0010 0.0 0
M  V30 40 O 6.1101 4.0010 0.0 0
M  V30 41 O 7.4439 6.3110 0.0 0
M  V30 42 O 10.3176 1.3337 0.0 0
M  V30 43 O 8.0075 0.0000 0.0 0
M  V30 44 O 12.7787 3.2310 0.0 0
M  V30 45 O 11.4449 5.5410 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 10
M  V30 2 2 2 12
M  V30 3 1 3 4
M  V30 4 1 3 15
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 6 17
M  V30 8 1 7 8
M  V30 9 1 7 9
M  V30 10 1 7 10
M  V30 11 1 7 29 CFG=3
M  V30 12 1 8 11
M  V30 13 1 8 12
M  V30 14 1 8 30 CFG=3
M  V30 15 1 9 13 CFG=1
M  V30 16 1 9 14
M  V30 17 1 9 31
M  V30 18 1 10 15
M  V30 19 1 11 13 CFG=1
M  V30 20 1 11 16
M  V30 21 1 11 32
M  V30 22 1 12 15
M  V30 23 1 14 16
M  V30 24 1 17 18
M  V30 25 1 17 19
M  V30 26 1 18 20
M  V30 27 1 19 21
M  V30 28 1 20 22
M  V30 29 1 21 22
M  V30 30 1 22 23
M  V30 31 1 23 24
M  V30 32 2 23 25
M  V30 33 2 24 26
M  V30 34 1 25 27
M  V30 35 1 26 28
M  V30 36 2 27 28
M  V30 37 1 33 34
M  V30 38 1 33 35
M  V30 39 1 33 36
M  V30 40 1 33 37
M  V30 41 1 34 38
M  V30 42 1 35 39
M  V30 43 1 36 40
M  V30 44 2 36 41
M  V30 45 1 38 42
M  V30 46 2 38 43
M  V30 47 1 39 44
M  V30 48 2 39 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEREL1 ATOMS=(4 7 8 9 11)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
112457-95-1

> <cas.index.name>
4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aR,4S,7R,7aS)-rel-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

> <molecular.formula>
C21H29N5O2.C6H8O7

> <molecular.weight>
575.61

> <melting.point.experimental>
169.5-170 °C

$$$$
