441074
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8.9536
11.6177
6.5299
8.0875
5.6639
7.2215
6.2556
3.732
6.4227
3.9909
7.2888
8.0875
2.866
8.0875
2
8.9536
7.2215
8.9536
9.8475
7.2215
9.8475
10.7536
10.7536
12.4856
4.9278
7.8245
6.4219
5.66
3.813
5.8608
6.709
4.1939
3.3982
7.575
7.8507
8.6245
2.866
8.9536
2
1.4631
6.6846
9.8403
6.6846
9.8403
11.2893
12.7935
13.0237
12.1777
0.0065
1.4823
-1.2092
3.5065
-1.7092
0.0065
0.2653
-1.1916
-3.5412
-0.2256
-3.0412
0.5065
-1.6916
1.5065
-1.1916
2.0065
2.0065
3.0065
1.4718
3.0065
3.5412
1.9857
3.0273
1.979
-2.1342
-0.5926
0.8626
0.4375
-1.8062
-3.8032
-4.0911
0.3602
-0.0438
-3.5911
-2.7791
0.8165
-2.3116
-0.6135
-0.5716
-1.5016
1.6965
0.8519
3.3165
4.1611
3.3394
1.4409
2.2869
2.5171
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
457
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B30000000000000000000000000000000000000003C58B1620000000000B1F000001E00000800000D3CE19E063EC6F3081600A0033467440082882031222008D8203E6C980E36E2C4B19B84702864C011D8F807B0E0FC0E80400100000200000080020000040000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-4-quinolinyl)methanol
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(S)-(6-methoxy-4-quinolyl)-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methanol
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
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/t13-,14-,19+,20-/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
LOUPRKONTZGTKE-LHHVKLHASA-N
Log P
XLogP3
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
324.183778
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C20H24N2O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
324.41676
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CCN3C[C@@H]4C=C)O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
45.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
324.183778
24
4
4
0
0
0
0
0
1
1