Monomers
Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-
Identifiers
IUPAC name
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol
InchI
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3
InchI Key
LOUPRKONTZGTKE-UHFFFAOYSA-N
SMILES
C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O
Canonical SMILES
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O
Isomeric SMILES
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C20H24N2O2
Heavy Atom Count
24
Molecular Weight
324.424
Exact Molecular Weight
324.1838
Valence Electrons
126
Radical Electrons
0
tPSA
45.59
MolLogP
3.1732
H Bond Acceptors
4
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
3
Aromatic Heterocycles
1
Aliphatic Rings
3
Aromatic Rings
2
MOL File
RDKit 3D
48 51 0 0 0 0 0 0 0 0999 V2000
-3.9310 0.7595 -2.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6646 -0.4399 -2.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4633 -0.7665 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1118 -1.3902 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6480 -0.9804 0.8105 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7619 -1.2239 1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7773 -0.1179 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5944 0.4386 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3046 1.2007 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2678 0.3900 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1107 0.6425 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1260 -0.0865 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8314 -0.7219 2.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8770 -1.3787 2.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1173 -1.3894 2.3703 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3932 -0.7570 1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 -0.0886 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7016 0.5549 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9773 0.5526 -1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2864 1.1892 -2.4202 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6205 1.1274 -2.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9409 -0.1225 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6671 -0.7636 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3571 2.0237 0.3374 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0632 0.9073 -3.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0317 1.6406 -2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5800 -1.2658 -2.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2593 -1.4861 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2446 -2.4901 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3787 -1.0940 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2940 -2.1757 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4861 -1.2791 2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7998 -0.5038 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6556 0.6871 2.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4767 1.0591 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9189 1.2862 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3583 2.2076 0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3053 0.7697 1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0878 0.3660 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1624 -0.7102 2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6189 -1.8661 3.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9217 1.0627 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3248 1.5726 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9362 0.0607 -3.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7322 1.5912 -3.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9580 -0.1278 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4568 -1.2711 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0811 2.4069 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
19 22 1 0
22 23 2 0
11 24 1 0
8 3 1 0
17 12 1 0
10 5 1 0
23 16 1 0
1 25 1 0
1 26 1 0
2 27 1 0
3 28 1 0
4 29 1 0
4 30 1 0
6 31 1 0
6 32 1 0
7 33 1 0
7 34 1 0
8 35 1 0
9 36 1 0
9 37 1 0
10 38 1 0
11 39 1 0
13 40 1 0
14 41 1 0
18 42 1 0
21 43 1 0
21 44 1 0
21 45 1 0
22 46 1 0
23 47 1 0
24 48 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers