3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
3.7663 0.5656 1.5139 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7281 -2.1955 -0.9407 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0083 1.5563 0.3016 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2029 0.1820 -0.9770 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2080 -0.0438 0.3493 N 0 0 2 0 0 0 0 0 0 0 0 0
9.7227 0.1196 -0.8315 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4140 0.3864 -0.3539 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5321 -0.2813 0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9236 -1.8945 0.5557 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.5920 -0.6910 0.6521 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3958 0.8122 -0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4256 1.4748 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8964 -0.5752 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8078 1.5232 -0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2895 -0.4838 -1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0162 0.7462 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0819 -1.2168 0.4815 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9386 1.2062 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3730 -0.3779 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9537 1.3340 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0455 -0.1027 1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1833 0.0122 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0526 1.4196 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2294 -1.1456 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8772 0.6637 0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6740 -1.4781 1.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5202 0.6245 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4515 -0.0487 1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3208 1.3587 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4231 -1.8766 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8921 0.2570 -1.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5706 -2.4511 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6894 -1.6381 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7460 0.2614 0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3399 1.9971 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3299 1.4366 -1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5010 0.9211 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1052 2.4923 0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9361 -1.2642 -0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1997 -1.0114 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5150 1.9496 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7956 2.1909 -1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2348 0.1137 -2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6226 -1.4744 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4929 -2.0974 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2798 2.0800 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4370 1.2480 1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4453 1.5778 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6500 2.1490 -0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2697 0.2581 2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7102 -1.1412 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6340 -0.5200 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9117 2.0006 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6525 0.2237 -0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1197 1.7239 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3575 -0.6830 2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2539 -2.4085 1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8933 -1.5849 2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6014 -0.6220 2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1186 1.9198 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5377 -2.4792 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5610 0.5512 -2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5499 1.0268 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4459 -0.6828 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6422 -3.5251 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3650 3.0869 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5724 1.7109 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0704 1.5711 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 27 1 0 0 0 0
2 24 2 0 0 0 0
3 34 1 0 0 0 0
3 35 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 19 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 21 1 0 0 0 0
6 20 1 0 0 0 0
6 24 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 19 2 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 33 2 0 0 0 0
10 34 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 24 1 0 0 0 0
17 26 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 30 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 28 1 0 0 0 0
22 52 1 0 0 0 0
23 29 2 0 0 0 0
23 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
30 32 2 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 33 1 0 0 0 0
32 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
35 68 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R)-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethylpiperazin-2-one
4.2 InChI
InChI=1S/C25H33N7O3/c1-18-24(33)29(2)14-15-30(18)16-17-35-21-6-4-19(5-7-21)20-10-12-31(13-11-20)23-9-8-22-26-27-25(34-3)32(22)28-23/h4-9,18,20H,10-17H2,1-3H3/t18-/m1/s1
4.3 InChIKey
RSMYFSPOTCDHHJ-GOSISDBHSA-N
4.4 Canonical SMILES
CC1C(=O)N(CCN1CCOC2=CC=C(C=C2)C3CCN(CC3)C4=NN5C(=NN=C5OC)C=C4)C
4.5 Isomeric SMILES
C[C@@H]1C(=O)N(CCN1CCOC2=CC=C(C=C2)C3CCN(CC3)C4=NN5C(=NN=C5OC)C=C4)C
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)
