69689586
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
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
8
8
8
7
7
7
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
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
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
4
5
5
5
6
6
6
7
7
8
8
9
9
9
10
10
10
10
11
11
11
12
12
12
13
13
14
14
15
15
16
16
18
18
19
19
20
20
20
22
22
23
23
24
25
25
25
26
26
26
27
27
27
28
28
28
29
29
30
31
32
32
33
33
34
36
36
36
37
37
37
17
34
36
35
37
14
15
17
13
20
21
17
25
26
21
29
21
30
30
68
69
11
12
13
16
14
38
39
15
40
41
42
43
44
45
46
47
18
19
22
48
23
49
50
51
52
24
53
24
54
55
27
58
59
28
56
57
63
64
65
60
61
62
31
32
31
33
34
66
35
67
35
70
71
72
73
74
75
2
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
2
1
1
1
1
2
1
1
1
1
1
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
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
5
12.9942
12.9942
5
7.732
3.5
9.4641
8.5981
9.4641
6
5
6.5
6.866
4.5
6
6
4.5
5.134
6.866
7.732
8.5981
5.134
6.866
6
3
3
2
2
10.3301
9.4641
10.3301
11.2241
11.2241
12.1301
12.1301
12.9904
12.9904
4.4174
5.1077
6.975
6.975
6.4675
7.2646
4.025
4.025
6.5826
5.8923
4.597
7.403
8.352
7.732
7.112
4.597
7.403
6
2.8923
3.5826
3.5826
2.8923
2
1.38
2
2
1.38
2
11.2169
11.2169
8.9272
10.001
13.6104
12.988
12.3704
12.3704
12.988
13.6104
3.387
-0.0529
-2.1012
1.655
-0.0771
2.521
-0.0771
-1.577
-3.077
-0.0771
-0.0771
0.789
-0.5771
0.789
1.655
-1.077
2.521
-1.577
-1.577
0.9229
-0.5771
-2.577
-2.577
-3.077
3.387
1.655
3.387
1.655
-0.5771
-2.077
-1.577
-0.0424
-2.1117
-0.5562
-1.5979
0.9471
-3.1012
-0.2891
-0.6876
0.3904
1.1875
-1.052
-1.052
1.1875
0.3904
1.867
2.2656
-1.267
-1.267
0.9229
1.543
0.9229
-2.887
-2.887
-3.697
1.0444
1.443
3.5991
3.9976
2.275
1.655
1.035
4.007
3.387
2.767
0.5776
-2.7317
-3.387
-3.387
0.9495
1.5671
0.9447
-3.0988
-3.7212
-3.1036
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
7
7
8
8
16
16
18
19
22
23
29
29
30
31
32
33
34
21
29
21
30
18
19
22
23
24
24
31
32
31
33
34
35
35
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
723
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000E0CC19E0633F6F7481400A803266274008288292122A00998203EEC988D2EA2C4F9DB84342A6EC61BCAE827B0D0D30FA0400102000240004080020400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]methyl]-N,N-diethyl-4-phenyl-piperidine-1-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[[(4-amino-6,7-dimethoxy-2-quinazolinyl)-methylamino]methyl]-N,N-diethyl-4-phenyl-1-piperidinecarboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]methyl]-N,N-diethyl-4-phenylpiperidine-1-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]methyl]-N,N-diethyl-4-phenyl-piperidine-1-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]methyl]-N,N-diethyl-4-phenyl-piperidine-1-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C28H38N6O3/c1-6-33(7-2)27(35)34-15-13-28(14-16-34,20-11-9-8-10-12-20)19-32(3)26-30-22-18-24(37-5)23(36-4)17-21(22)25(29)31-26/h8-12,17-18H,6-7,13-16,19H2,1-5H3,(H2,29,30,31)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
GWZRKLZWLCBAQZ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
506.300539
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C28H38N6O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
506.63972
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN(CC)C(=O)N1CCC(CC1)(CN(C)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4=CC=CC=C4
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CCN(CC)C(=O)N1CCC(CC1)(CN(C)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4=CC=CC=C4
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
97
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
506.300539
37
0
0
0
0
0
0
0
1
3