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
6.0018 -0.1856 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0050 0.1868 0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6065 0.5732 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6734 0.0204 1.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4969 -0.6173 0.7516 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0906 -1.8028 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0376 -1.3373 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1823 0.1920 -1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8244 0.8168 -1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9167 0.1509 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2341 0.9894 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1666 0.2786 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7435 -0.0873 2.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6894 -0.5766 3.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9876 -0.7143 2.9223 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3915 -0.3689 1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5114 0.1356 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9653 0.4252 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3095 0.2313 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6752 0.5574 -2.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9559 0.4357 -2.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2223 -0.2569 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7271 -0.5618 1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7858 1.8233 -0.7808 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8215 -0.4902 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8894 0.0844 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1922 0.1998 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5901 1.6924 0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3855 0.8013 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1077 -0.7842 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5123 -2.3927 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2272 -2.4280 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7193 -1.7253 -1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0634 -1.6689 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9414 0.4185 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5327 0.5857 -2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9043 1.9143 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4588 -0.7176 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2766 1.7446 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2588 -0.0242 2.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3779 -0.8278 4.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3522 0.8199 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7450 0.5063 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0315 -0.5784 -3.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1931 1.2334 -3.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2621 -0.3932 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4235 -0.9885 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9658 2.7105 -0.4055 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