3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-3.8176 -2.2080 1.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2923 0.8896 -2.3316 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7310 -0.7426 -0.7493 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3344 0.6991 -0.3375 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1131 0.1922 0.0886 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9797 -1.2112 -0.2604 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2533 0.9843 0.6949 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1885 -0.2359 1.5685 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4162 1.2574 -0.0745 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7910 -1.0365 0.3135 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9473 -0.0083 -0.8175 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6672 1.1700 1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7105 -0.0013 1.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8676 1.0288 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3359 -1.4291 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5712 0.1221 -1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3344 -0.9150 -1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4209 0.0360 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0537 -0.1265 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9331 0.8635 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1748 1.6934 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8019 -0.6542 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6358 1.5684 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2512 -0.8579 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4937 -0.0185 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3146 -1.3804 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5797 0.7477 0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1722 -0.4270 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8321 -0.6613 2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2667 2.1881 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4091 -1.9266 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6504 -0.3390 -1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9959 1.9204 1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5792 1.2261 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2728 -0.9195 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0686 0.4225 2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5137 0.6611 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3027 1.9553 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0490 -1.9517 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2227 -0.7460 -2.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7349 1.0704 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5413 -0.1303 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1726 0.0189 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3053 -1.1663 -0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7994 0.7283 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6036 1.8813 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8301 2.7057 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1073 1.5788 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7169 -0.8504 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2383 -1.4290 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2159 2.2852 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7427 1.8508 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3176 -0.8496 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5677 -1.8492 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6882 -2.3356 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1733 1.5555 1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2394 -0.5897 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 25 2 0 0 0 0
6 26 1 0 0 0 0
7 25 1 0 0 0 0
7 27 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
26 28 2 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,2S,6R,7S)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
4.2 InChI
InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18-
4.3 InChIKey
CEIJFEGBUDEYSX-FZDBZEDMSA-N
4.4 Canonical SMILES
C1CC2CC1C3C2C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5
4.5 Isomeric SMILES
C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5
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)
