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
5.2650 1.9447 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1393 1.1963 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6480 0.6945 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4942 1.3987 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4157 0.4300 -0.9360 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7771 -0.5527 -1.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2424 -0.9981 -1.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4983 -0.7968 -0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1787 -1.3061 0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2581 -0.1845 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1601 -0.1828 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1323 -1.1238 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8620 -2.4474 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8400 -3.3234 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 -2.9260 -0.5204 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3906 -1.6115 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4410 -0.6919 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8100 0.6514 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0999 1.0781 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4614 2.4161 0.1089 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7343 2.9415 -0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0579 0.1709 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6949 -1.1743 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1406 -0.6472 2.2231 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7721 2.1358 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6427 2.3280 2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6751 1.0092 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5165 0.8945 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7356 1.8972 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1198 2.1832 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0838 -1.4195 -1.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7060 -0.0900 -2.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3084 -2.0741 -1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9059 -0.3622 -2.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3435 -1.3462 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9785 -2.1830 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4772 -1.6335 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7193 0.6102 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4606 0.8536 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1527 -2.8750 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6184 -4.3757 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1110 1.3935 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3220 2.3890 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3234 2.9977 0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7058 4.0079 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0900 0.4157 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4479 -1.8846 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0459 0.1724 2.7624 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