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
-5.4410 1.3563 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1568 1.0355 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7558 -0.3328 0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9552 -1.0000 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6069 -1.2830 0.7815 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6023 -2.1683 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6062 -1.7557 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9157 -0.3027 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6186 0.4664 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0225 0.0313 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4601 -0.1668 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2373 1.1040 0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6878 2.3587 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4305 3.5200 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7495 3.4146 0.2363 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3593 2.2247 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6066 1.0472 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2102 -0.1820 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5739 -0.2917 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1645 -1.5455 -0.2824 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3689 -2.7001 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3005 0.8761 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7036 2.0992 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8324 -0.7107 1.7067 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7249 2.3875 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1830 0.5932 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3819 1.7959 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6454 -0.9464 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8298 -0.2300 2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4425 -1.8624 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6273 -2.2070 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8207 -3.1889 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2198 -1.9054 -2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5127 -2.3588 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4431 0.2027 -1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9220 0.3222 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9383 1.5270 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3173 0.7075 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7459 -0.8001 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3544 2.4527 0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9422 4.5045 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6621 -1.1093 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0240 -2.8242 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9960 -3.6037 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5120 -2.6544 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3827 0.7743 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3046 3.0047 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7894 -1.6763 1.7269 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