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
-5.6809 -0.4842 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9519 0.3842 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5138 0.6430 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7473 -0.2604 0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6835 -0.9503 0.2472 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1048 -1.8298 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9326 -0.9847 -1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8321 0.4659 -1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3785 0.9290 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6507 -0.0604 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1398 0.3921 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2157 1.3842 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1078 2.7343 0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2041 3.5983 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4123 3.0957 0.4232 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5895 1.7673 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5242 0.8965 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6636 -0.4345 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9348 -0.9607 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9548 -2.3087 -0.3561 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1027 -3.0186 -0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9789 -0.0806 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8576 1.2851 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5941 -0.6276 1.6692 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2709 -1.1638 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7728 -0.5756 0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5006 1.0282 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3177 1.7402 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4211 0.2782 1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4366 -1.0481 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5969 -2.7345 -0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1691 -2.1506 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9990 -1.2827 -1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7892 -1.2488 -2.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2620 1.1122 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9280 1.0148 -2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4287 1.9316 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0860 -0.7040 -1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5892 0.9741 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1499 3.2145 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0762 4.6902 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8270 -1.0997 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0410 -2.5231 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0645 -3.9676 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1392 -3.3083 -1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9672 -0.4773 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7262 1.9334 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2271 -1.2084 1.8167 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