3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-0.8469 -1.4995 -1.2182 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2625 -3.0431 -2.2313 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7466 0.9471 -2.2025 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6616 1.0666 -0.0612 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0997 -1.2614 0.4446 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3627 3.5174 -1.2523 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3481 2.3141 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0213 1.0310 1.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8663 2.0632 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4287 -0.1460 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5800 -0.1694 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0393 -1.3391 -0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3273 -1.3532 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6902 1.3476 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5056 -1.9726 -1.3142 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2834 -1.8185 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7954 -2.5068 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7916 -2.2846 -0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9435 -2.5125 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2952 -1.6106 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5582 2.0398 -0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6145 -0.4947 2.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0964 -2.9416 1.9197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0878 1.8814 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2196 2.8569 -1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2625 2.5448 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8556 3.3437 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5010 3.1041 1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8056 2.6555 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7727 0.8478 2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1087 1.1533 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4027 3.0180 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4077 1.6998 1.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2121 -1.3752 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6291 -1.0634 -1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4373 -1.0380 0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0883 -2.7662 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4758 -3.4270 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6187 -2.3932 -1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6417 -3.2704 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5253 -3.4226 0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1525 -1.7012 0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2292 -0.3630 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7864 0.4548 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5213 -0.7276 2.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7978 -0.3467 2.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8892 -3.0940 2.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1414 -2.9768 2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1511 -3.7981 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0297 -3.0992 -2.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6526 1.2130 1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 3.0232 -2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7073 2.4290 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7752 3.8792 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 15 1 0 0 0 0
2 50 1 0 0 0 0
3 14 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
5 43 1 0 0 0 0
6 25 1 0 0 0 0
6 27 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 17 2 0 0 0 0
13 19 2 0 0 0 0
13 34 1 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 42 1 0 0 0 0
21 24 1 0 0 0 0
21 25 2 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 27 1 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
[8-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3,4-dihydro-2H-quinolin-1-yl]-pyridin-3-ylmethanone
4.2 InChI
InChI=1S/C21H27N3O3/c1-15(2)23-13-18(25)14-27-19-9-3-6-16-8-5-11-24(20(16)19)21(26)17-7-4-10-22-12-17/h3-4,6-7,9-10,12,15,18,23,25H,5,8,11,13-14H2,1-2H3
4.3 InChIKey
AUIHHZBJBKRDIE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)NCC(COC1=CC=CC2=C1N(CCC2)C(=O)C3=CN=CC=C3)O
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)
