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
-5.6177 1.6162 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3825 1.4495 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7918 0.1167 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 -0.0266 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7655 -1.0854 0.5032 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6368 -2.1937 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3322 -1.8614 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3652 -0.3367 -1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9633 0.1146 -1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0214 -0.6795 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2418 0.0620 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2862 -0.7932 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1264 -2.0649 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1808 -2.8002 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3980 -2.2835 1.3021 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5808 -1.0411 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5963 -0.2775 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8575 0.9853 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1501 1.5131 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4533 2.7764 -0.5547 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7765 3.2490 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1373 0.7394 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8760 -0.5239 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0269 1.2458 0.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2238 0.7842 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0494 2.6032 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8211 2.3055 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5660 -0.6168 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1132 0.9552 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9403 -0.3747 2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3773 -2.4054 0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0233 -3.0756 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8286 -2.2953 -2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3589 -2.2681 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0957 0.0096 -2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7172 -0.1037 -2.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8322 1.2160 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7371 -1.5965 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5973 0.4145 -1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1387 -2.4891 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9696 -3.8001 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0869 1.5662 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7823 4.3249 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1706 3.1540 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4714 2.7197 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1734 1.0989 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6568 -1.1396 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4236 1.1124 1.2179 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