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
5.8305 -1.6137 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9563 -0.7469 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5995 -0.7109 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4936 -1.2051 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2553 -0.7183 0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3356 -0.7370 -1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2615 0.3129 -1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2010 0.6527 -0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3440 1.4072 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0933 0.6782 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2126 1.2057 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2698 1.4236 1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2496 2.3500 2.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3969 2.6252 2.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5462 1.9962 2.5526 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6380 1.0622 1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5002 0.8077 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5461 -0.1992 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7035 -0.9731 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6892 -1.9741 -1.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8024 -2.7797 -1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8193 -0.6959 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7988 0.3189 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5496 1.2071 -1.2852 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4555 -2.2544 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8243 -1.6599 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3309 -0.1308 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5599 -1.3875 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5456 -0.7886 1.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4996 -2.3222 0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3204 -0.7316 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6973 -1.7709 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8080 1.2352 -2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8501 -0.1619 -2.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0412 1.2764 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1724 2.4333 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0283 1.4768 1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0291 0.5683 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1640 2.3957 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3340 2.8543 2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3073 3.3688 3.5875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7065 -0.4548 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9244 -3.4379 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7126 -2.1565 -1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6702 -3.4476 -2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7273 -1.2502 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6613 0.5721 1.9675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9310 2.0800 -1.6256 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