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
-3.3202 3.0234 2.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0127 1.9837 1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7141 1.1117 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4718 1.4240 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9681 0.1848 -0.8592 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1884 -0.4965 -1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8503 -1.2008 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5404 -0.3216 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0895 -0.5044 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3139 -0.6514 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1387 -0.4168 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9604 -0.7105 -0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4756 -1.0384 -2.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3636 -1.2838 -3.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6916 -1.2149 -2.9713 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1754 -0.8957 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3647 -0.6365 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8908 -0.3176 0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2667 -0.2511 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7644 0.0718 1.9939 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1772 0.1312 2.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0594 -0.5103 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5591 -0.8298 -1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3476 0.9088 0.7277 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6277 3.6059 2.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4271 3.3219 1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9203 1.7293 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6270 1.1125 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7007 1.8974 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6897 2.1110 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8896 0.2265 -1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9622 -1.2347 -2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5119 -2.2316 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9565 -1.2106 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2357 -0.5416 1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6684 0.3442 1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9513 -1.4387 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4612 -1.7410 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4669 -1.0936 1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5884 -1.1026 -2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 -1.5367 -4.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2266 -0.1347 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4806 0.3480 3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6537 -0.8337 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5574 0.8827 1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1382 -0.4505 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2027 -1.0316 -2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8282 1.4426 0.0425 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