3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
-0.3515 2.4210 -0.7146 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6396 -3.1816 -0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8351 0.5714 0.2813 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9968 -1.7316 2.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9607 -5.7541 -0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6952 -0.3442 -0.1280 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9693 -3.7167 0.9452 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7832 -0.5049 -0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0088 -1.7479 -0.0875 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3533 0.1719 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6420 -2.4323 -1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5735 1.6450 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6412 0.6574 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9167 1.9276 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9586 -3.9134 -1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2603 -2.3599 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6617 2.6719 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2382 -4.5549 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4010 3.2167 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2080 -0.8491 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0241 -1.6521 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5927 0.6688 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1262 3.9873 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3803 -2.0831 -0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2483 -2.8677 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4838 4.2569 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3046 1.3675 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5983 3.3740 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8953 2.6738 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1768 2.1696 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2275 1.2185 1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9722 2.8227 -0.8258 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0229 1.8717 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0800 -1.8739 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0103 -0.1318 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6690 -0.1646 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5735 -2.3161 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1944 -1.9861 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6505 -4.4186 -2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0339 -4.0750 -1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4947 -4.1486 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4471 3.4219 0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7713 -0.0198 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6227 -1.0495 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3432 -1.8927 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9502 -1.4388 0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3908 1.4023 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6886 0.4185 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4682 4.8411 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0606 -1.8916 -2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4347 -2.3758 -1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7328 -3.7384 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8560 -2.7037 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8212 5.2877 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2697 3.8518 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7366 4.1554 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0082 2.2932 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3126 0.5957 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8862 3.4425 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1894 1.7471 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 28 1 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
3 13 2 0 0 0 0
4 16 2 0 0 0 0
5 18 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
7 41 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
17 23 2 0 0 0 0
19 26 2 0 0 0 0
19 42 1 0 0 0 0
20 24 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 25 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 27 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 26 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 29 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
30 32 1 0 0 0 0
30 57 1 0 0 0 0
31 33 2 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
4.2 InChI
InChI=1S/C25H27N3O5/c29-23-9-8-21(24(30)26-23)28-15-20-19(25(28)31)2-1-3-22(20)33-16-18-6-4-17(5-7-18)14-27-10-12-32-13-11-27/h1-7,21H,8-16H2,(H,26,29,30)/t21-/m0/s1
4.3 InChIKey
IXZOHGPZAQLIBH-NRFANRHFSA-N
4.4 Canonical SMILES
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3OCC4=CC=C(C=C4)CN5CCOCC5
4.5 Isomeric SMILES
C1CC(=O)NC(=O)[C@H]1N2CC3=C(C2=O)C=CC=C3OCC4=CC=C(C=C4)CN5CCOCC5
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
