3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
2.8064 -1.7069 -0.9539 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6427 4.4288 -0.0492 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0463 -0.7646 -2.5140 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4645 0.6131 -0.7779 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0492 -1.2118 -0.1377 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7662 3.7468 0.2626 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8942 3.0256 0.4078 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2631 -2.5885 -0.0766 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4650 -2.1093 1.1627 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5876 -0.8927 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1874 -0.4246 1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0682 -0.5957 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0940 -1.0234 2.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9715 -1.1943 0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5653 -0.7337 2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7016 -0.2392 -1.1951 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2244 -0.5526 -0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0921 0.7210 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 0.9805 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0527 -0.2710 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3148 -0.4344 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8642 2.1321 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0240 0.7662 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5176 1.9812 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2465 -0.5941 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5201 -1.3169 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4317 3.4797 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0358 1.7455 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1123 -2.1443 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3971 -1.3331 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2269 -3.4892 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4475 -1.9834 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1539 -0.7095 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2360 0.6705 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3885 -1.0116 -1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2323 0.4885 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9376 -2.1082 2.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8199 -0.6194 3.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0123 -0.9103 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9245 -2.2891 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1891 -1.2334 2.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7498 0.3433 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8658 0.8447 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9753 -0.4483 -2.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4156 -0.3702 -3.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9624 1.4998 -0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6849 -1.4403 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1597 2.8588 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9123 -2.2104 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0657 1.3803 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8191 -2.4468 -1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9787 4.7375 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3058 -0.8141 2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2982 -4.3763 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1899 -2.9753 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8995 -3.7729 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 27 2 0 0 0 0
3 16 1 0 0 0 0
3 44 1 0 0 0 0
3 45 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
4 46 1 0 0 0 0
5 20 1 0 0 0 0
5 25 1 0 0 0 0
5 49 1 0 0 0 0
6 7 1 0 0 0 0
6 27 1 0 0 0 0
6 52 1 0 0 0 0
7 28 2 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 31 1 0 0 0 0
9 30 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
18 21 1 0 0 0 0
18 24 2 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 21 2 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
22 27 1 0 0 0 0
23 25 2 0 0 0 0
23 28 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R)-2-amino-2-cyclohexyl-N-[2-(1-methylpyrazol-4-yl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-6-yl]acetamide
4.2 InChI
InChI=1S/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,27H,2-6,23H2,1H3,(H,26,31)(H,28,30)/t19-/m1/s1
4.3 InChIKey
NDEXUOWTGYUVGA-LJQANCHMSA-N
4.4 Canonical SMILES
CN1C=C(C=N1)C2=C3C=NNC(=O)C4=C3C(=CC(=C4)NC(=O)C(C5CCCCC5)N)N2
4.5 Isomeric SMILES
CN1C=C(C=N1)C2=C3C=NNC(=O)C4=C3C(=CC(=C4)NC(=O)[C@@H](C5CCCCC5)N)N2
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)
