53299589
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
8
8
8
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
4
5
5
6
6
6
7
7
7
8
8
9
9
10
10
11
11
11
12
12
13
14
14
15
15
16
16
17
18
18
18
19
19
20
21
23
23
24
25
25
26
26
27
29
29
29
30
30
30
13
27
29
28
30
7
13
32
21
22
22
46
47
8
11
31
9
12
10
15
16
19
33
34
35
17
36
14
20
22
23
37
17
38
39
20
21
25
24
41
40
26
24
42
43
27
44
28
45
28
48
49
50
51
52
53
2
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
2
1
2
1
2
1
1
1
1
1
1
1
2
1
1
2
1
1
2
1
1
1
1
1
1
2
1
1
2
1
2
1
1
1
1
1
1
1
1
7
4
8
11
31
3
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
4.666
10.7942
10.7942
5.5321
7.2641
5.5321
4.666
4.666
3.8
3.8
3.8
5.5321
5.5321
6.3981
2.9061
4.666
5.5321
8.1301
2.9061
7.2641
8.1301
6.3981
2
2
9.0241
9.0241
9.9301
9.9301
10.7904
10.7904
4.666
6.069
4.11
3.2631
3.49
6.069
2.9132
4.666
6.069
7.2641
2.9132
1.4643
1.4643
9.0169
9.0169
5.5321
4.9951
10.1704
10.788
11.4104
11.4104
10.788
10.1704
1.2553
0.7311
2.7794
-0.2447
2.7553
2.7553
-0.7447
-1.7447
-2.2447
-3.2447
-0.2447
-2.2447
0.7553
1.2553
-1.7101
-3.7447
-3.2447
1.2553
-3.7794
0.7553
2.2553
2.2553
-2.2239
-3.2656
0.7206
2.7899
1.2344
2.2761
-0.2689
3.7794
-0.1247
-0.5547
0.2922
0.0653
-0.7817
-1.9347
-1.0901
-4.3647
-3.5547
0.1353
-4.3994
-1.9119
-3.5776
0.1006
3.4099
3.3753
2.4453
-0.2665
-0.8889
-0.2713
3.7818
4.3994
3.777
8
8
3
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
5
5
7
8
8
9
9
10
10
12
14
14
15
16
18
18
18
19
21
23
25
26
27
21
22
11
9
12
10
15
16
19
17
20
22
23
17
20
21
25
24
26
24
27
28
28
0
Compound
Canonicalized
5
2011.06.29
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
588
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07B30000000000000000000000000000000000000003C60C1000000000000F1F400001E00100000000C2CC19E0633F6F2C81400A803277274008288292522200898A13EECD88D26FAC4F59B8431AA66D61BCAE9E7B8D9F39EA0400302001240004080060400248000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-amino-6,7-dimethoxy-N-[1-(1-naphthyl)ethyl]quinoline-3-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-amino-6,7-dimethoxy-N-[1-(1-naphthalenyl)ethyl]-3-quinolinecarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-amino-6,7-dimethoxy-N-(1-naphthalen-1-ylethyl)quinoline-3-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-azanyl-6,7-dimethoxy-N-(1-naphthalen-1-ylethyl)quinoline-3-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-amino-6,7-dimethoxy-N-[1-(1-naphthyl)ethyl]quinoline-3-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C24H23N3O3/c1-14(17-10-6-8-15-7-4-5-9-18(15)17)26-24(28)19-11-16-12-21(29-2)22(30-3)13-20(16)27-23(19)25/h4-14H,1-3H3,(H2,25,27)(H,26,28)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
SMRGDRXOPYCHTR-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
4.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
401.173942
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C24H23N3O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
401.45772
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C1=CC=CC2=CC=CC=C21)NC(=O)C3=C(N=C4C=C(C(=CC4=C3)OC)OC)N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC(C1=CC=CC2=CC=CC=C21)NC(=O)C3=C(N=C4C=C(C(=CC4=C3)OC)OC)N
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
86.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
401.173942
30
1
0
1
0
0
0
0
1
7