3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
-0.0791 -2.1915 -0.7337 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6724 1.1351 0.5843 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6731 0.8399 0.0780 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6810 1.7014 -0.1180 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4801 -0.3441 0.2670 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7837 0.9715 -0.0016 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8589 -0.2394 0.8971 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2747 1.2854 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7282 1.6601 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0630 2.4198 -0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2643 2.0898 1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5970 2.8444 -1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0599 3.2166 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1897 -0.3740 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3264 -1.5830 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9700 -2.3074 -0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0664 -3.5099 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7426 -3.0915 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0698 -0.3188 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8810 0.5685 -1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6064 -0.7249 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7726 1.4952 -0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1382 -1.7231 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8336 -0.8288 -1.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5450 0.7707 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9197 -1.6349 1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6814 -2.1271 0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7078 0.4206 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3267 2.4762 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8221 0.8151 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6695 3.2940 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3923 2.1014 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0758 2.4157 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3541 1.2294 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0029 2.0259 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4885 3.6969 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0073 3.4545 0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5660 4.1221 0.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4414 -1.2699 1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8797 -2.2659 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4929 -1.6192 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8894 -2.6560 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8749 -4.0088 -1.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5738 -4.2304 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1427 -4.0039 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9045 -2.6457 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4946 -0.0682 -2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2262 1.1701 -2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1681 2.2661 -0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4821 2.0008 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4118 -0.5326 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2815 -0.6614 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3356 -1.9602 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2012 -2.8239 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 23 1 0 0 0 0
2 25 2 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 6 2 0 0 0 0
5 6 1 0 0 0 0
5 14 2 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
7 52 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 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 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 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
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 26 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 2 0 0 0 0
23 27 1 0 0 0 0
24 51 1 0 0 0 0
26 27 2 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
6-[4-(1-cyclohexyltetrazol-5-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
4.2 InChI
InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)
4.3 InChIKey
RRGUKTPIGVIEKM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)N2C(=NN=N2)CCCCOC3=CC4=C(C=C3)NC(=O)CC4
4.5 Isomeric SMILES
-
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)
