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
-5.3563 0.2660 -1.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0865 -0.0049 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9055 -0.6841 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9575 -1.2742 -0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6018 -0.7453 -0.7637 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6384 0.6829 -0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4222 1.3177 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1146 0.2168 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0418 -0.6453 1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1291 -1.1745 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2586 -0.6108 0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 -1.0593 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0422 -2.1445 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0315 -2.5616 -1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1795 -1.8793 -1.9112 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4371 -0.7983 -1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4685 -0.3795 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7482 0.7234 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9435 1.4226 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1497 2.5467 1.2618 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3420 3.3047 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9046 1.0003 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6306 -0.1092 -1.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6659 -1.0703 2.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6578 -0.0254 -2.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2746 0.7833 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8809 0.3415 0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3070 -1.4929 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8228 -2.3776 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2583 -1.2828 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0433 0.9262 -1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6136 1.1259 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1465 2.0944 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7755 1.8627 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7840 0.6203 1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4798 -0.1046 2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5692 -1.5180 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0930 -2.2755 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1426 0.4722 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1393 -2.7337 -0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8421 -3.4355 -2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0315 1.0994 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3484 3.9476 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3828 3.9151 2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2371 2.6698 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8590 1.5373 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3807 -0.4362 -1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5282 -2.0537 2.1247 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