3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
-3.1010 -3.3492 0.2632 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7478 -0.4089 -1.5742 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4275 -0.6889 -0.0434 N 0 0 3 0 0 0 0 0 0 0 0 0
-1.2992 -0.0106 0.5637 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3657 -2.9726 -0.0561 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2187 1.1142 0.0936 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3387 1.8045 0.5606 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0008 -1.0543 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1171 -0.5968 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4895 -0.6246 1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6181 -0.6700 -0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9650 -0.6958 1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0524 -2.5918 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2675 -1.8738 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1489 0.0108 0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9948 0.5762 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7935 1.0830 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3691 0.7147 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1904 1.7090 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9391 1.9859 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7604 2.9803 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1347 3.1187 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0922 0.3537 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5345 0.4785 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4247 -0.5546 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0382 1.6273 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7809 -0.4127 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2004 0.8003 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7076 -1.4401 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5477 0.9408 0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0490 -1.2726 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4693 -0.0803 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3215 -1.2121 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3437 0.4257 -1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7985 0.3926 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9362 -1.2563 2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2875 -1.7165 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1056 -0.1921 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6951 -0.2171 2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6370 -1.7405 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7493 -1.9413 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0029 -1.9581 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6573 -3.9435 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3753 0.2592 1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5997 -0.9737 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6007 0.9338 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4133 2.0745 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0391 -0.1332 -0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1192 1.6732 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5669 1.6774 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0091 2.0946 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1349 3.8629 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5786 4.1084 -0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0712 -1.4809 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4241 2.4965 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3892 -2.3774 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9023 1.8651 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7622 -2.0686 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5142 0.0592 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 23 2 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 43 1 0 0 0 0
6 17 1 0 0 0 0
6 23 1 0 0 0 0
6 50 1 0 0 0 0
7 26 2 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
19 21 2 0 0 0 0
19 49 1 0 0 0 0
20 22 2 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
29 56 1 0 0 0 0
30 32 1 0 0 0 0
30 57 1 0 0 0 0
31 32 2 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
N-[2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl]quinoline-3-carboxamide
4.2 InChI
InChI=1S/C25H27N5O2/c31-23(20-16-19-6-4-5-9-22(19)27-17-20)26-12-15-29-13-10-25(11-14-29)24(32)28-18-30(25)21-7-2-1-3-8-21/h1-9,16-17H,10-15,18H2,(H,26,31)(H,28,32)
4.3 InChIKey
WJOCDBUFEUKYNI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCNC(=O)C4=CC5=CC=CC=C5N=C4
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)
