3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
93 99 0 0 0 0 0 0 0999 V2000
3.2029 -1.1761 -3.6097 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2360 0.9381 1.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1143 -3.8556 0.6443 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4946 0.8750 0.2718 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9300 0.2363 -1.8940 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8714 1.6583 1.7194 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3279 1.1386 0.3738 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5566 -0.6689 1.1436 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8742 -0.7386 0.4826 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3630 -2.5310 0.5232 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6314 -2.9628 0.8978 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2732 1.1626 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0538 0.6005 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3678 0.5652 -1.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4135 1.4238 1.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6719 1.4058 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1660 1.9487 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7781 0.8057 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0616 0.7639 -2.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5454 3.2752 1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2594 1.3181 1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6948 1.1255 2.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9532 1.1088 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2594 3.7447 1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4275 2.4859 2.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0761 -0.6989 -2.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0930 1.3728 2.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2791 1.6401 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1459 -0.2476 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6234 1.2705 -0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9282 -1.1766 -1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2154 -1.1009 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9105 2.4979 -1.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1694 0.5110 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5598 1.7325 -1.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0579 -2.3012 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7073 -0.5061 -1.7765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8725 -2.4506 1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6874 -2.0581 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8390 2.9539 -2.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2541 -2.0848 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1661 2.5651 -2.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3712 -1.5422 2.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9669 -2.7552 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3839 -0.9603 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4889 -5.0708 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9252 -6.2384 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1414 2.2503 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8826 1.1019 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1888 -0.4709 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5934 -0.5079 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1476 1.0408 -2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5576 2.1053 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6141 0.9558 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2306 2.5065 1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5806 2.4872 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8206 0.9251 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9320 0.3677 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5663 1.8748 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1296 0.2797 -3.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8734 1.8303 -2.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3266 3.1380 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9101 4.0203 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5065 0.6167 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8070 0.8844 2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6095 1.5913 3.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7898 0.0421 2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1283 0.0245 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7983 1.5627 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4701 4.2860 2.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7098 4.4257 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1869 2.3651 3.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4778 2.5590 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0457 1.8232 3.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9629 1.8110 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2673 0.2969 2.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8804 2.8111 -1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6087 1.4528 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0146 -2.8145 -0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5942 0.3667 -2.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6134 -3.2128 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5191 3.6044 -3.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8944 2.9146 -3.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7925 -1.8603 2.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7033 -2.4065 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2657 -1.0314 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3105 -0.4168 -1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2576 -3.4769 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1044 -5.1053 -1.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5819 -5.1363 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2927 -6.2258 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1670 -6.1760 0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2034 -7.1895 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 2 0 0 0 0
2 34 2 0 0 0 0
3 44 1 0 0 0 0
3 46 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
5 26 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
6 27 1 0 0 0 0
7 17 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 32 1 0 0 0 0
8 34 1 0 0 0 0
8 43 1 0 0 0 0
9 29 2 0 0 0 0
9 39 1 0 0 0 0
10 39 1 0 0 0 0
10 41 1 0 0 0 0
10 88 1 0 0 0 0
11 38 1 0 0 0 0
11 39 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 48 1 0 0 0 0
13 18 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 19 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
15 22 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
16 23 1 0 0 0 0
16 56 1 0 0 0 0
16 57 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 53 1 0 0 0 0
18 58 1 0 0 0 0
18 59 1 0 0 0 0
19 60 1 0 0 0 0
19 61 1 0 0 0 0
20 24 1 0 0 0 0
20 62 1 0 0 0 0
20 63 1 0 0 0 0
21 25 1 0 0 0 0
21 64 1 0 0 0 0
21 65 1 0 0 0 0
22 66 1 0 0 0 0
22 67 1 0 0 0 0
23 68 1 0 0 0 0
23 69 1 0 0 0 0
24 25 1 0 0 0 0
24 70 1 0 0 0 0
24 71 1 0 0 0 0
25 72 1 0 0 0 0
25 73 1 0 0 0 0
26 31 1 0 0 0 0
27 74 1 0 0 0 0
27 75 1 0 0 0 0
27 76 1 0 0 0 0
28 30 1 0 0 0 0
28 33 2 0 0 0 0
29 32 1 0 0 0 0
30 34 1 0 0 0 0
30 35 2 0 0 0 0
31 36 2 0 0 0 0
31 37 1 0 0 0 0
32 38 2 0 0 0 0
33 40 1 0 0 0 0
33 77 1 0 0 0 0
35 42 1 0 0 0 0
35 78 1 0 0 0 0
36 44 1 0 0 0 0
36 79 1 0 0 0 0
37 45 2 0 0 0 0
37 80 1 0 0 0 0
38 81 1 0 0 0 0
40 42 2 0 0 0 0
40 82 1 0 0 0 0
41 44 2 0 0 0 0
41 45 1 0 0 0 0
42 83 1 0 0 0 0
43 84 1 0 0 0 0
43 85 1 0 0 0 0
43 86 1 0 0 0 0
45 87 1 0 0 0 0
46 47 1 0 0 0 0
46 89 1 0 0 0 0
46 90 1 0 0 0 0
47 91 1 0 0 0 0
47 92 1 0 0 0 0
47 93 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
11-cyclopentyl-2-[2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one
4.2 InChI
InChI=1S/C36H46N8O3/c1-4-47-32-23-25(34(45)43-17-15-26(16-18-43)42-21-19-40(2)20-22-42)13-14-29(32)38-36-37-24-31-33(39-36)44(27-9-5-6-10-27)30-12-8-7-11-28(30)35(46)41(31)3/h7-8,11-14,23-24,26-27H,4-6,9-10,15-22H2,1-3H3,(H,37,38,39)
4.3 InChIKey
XVBGRTMNFNMINE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C(C=CC(=C1)C(=O)N2CCC(CC2)N3CCN(CC3)C)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)C7CCCC7
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)
