69689584
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
21
21
22
22
23
24
24
24
25
25
25
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
13
14
17
15
20
48
17
24
25
26
29
26
30
30
68
69
11
12
15
16
13
40
41
14
38
39
44
45
42
43
46
47
18
19
21
49
22
50
26
51
52
23
53
23
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
13.8603
13.8603
5
7.732
3.5
10.3301
9.4641
10.3301
6
5
6.5
4.5
6
6.866
6
4.5
6.866
5.134
8.5981
6.866
5.134
6
3
3
9.4641
2
2
11.1962
10.3301
11.1962
12.0901
12.0901
12.9962
12.9962
13.8564
13.8564
6.975
6.975
5.1077
4.4174
5.8923
6.5826
4.025
4.025
7.2646
6.4675
7.732
7.403
4.597
8.9966
8.1996
7.403
4.597
6
3.5826
2.8923
2.8923
3.5826
2
1.38
2
2
1.38
2
12.0829
12.0829
9.7932
10.8671
14.4764
13.854
13.2364
13.2364
13.854
14.4764
-3.232
0.7562
-1.2921
-1.5
0.2321
-2.366
0.7321
-0.7679
-2.268
0.2321
0.2321
-0.634
-0.634
-1.5
0.7321
1.232
-2.366
1.732
1.732
0.7321
2.732
2.732
3.232
-3.232
-1.5
0.2321
-3.232
-1.5
0.2321
-1.268
-0.7679
0.7667
-1.3026
0.2529
-0.7888
1.7562
-2.2921
-1.0325
-0.2354
0.8426
0.4441
-2.1106
-1.712
-0.2354
-1.0325
1.207
1.207
-0.3879
1.422
1.422
1.207
1.207
3.042
3.042
3.852
-1.288
-0.8894
-3.8426
-3.4441
-0.88
-1.5
-2.12
-2.612
-3.232
-3.852
1.3867
-1.9226
-2.578
-2.578
1.7586
2.3762
1.7538
-2.2897
-2.9121
-2.2945
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
21
22
29
29
30
31
32
33
34
26
29
26
30
18
19
21
22
23
23
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
708
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
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000E0CC19F0633F6F7C81400A803266274008288292122A00998A03EEC988D6EA2C4F9DB94342A6EC61BCAE827B0D0D30FA0400102000240004080020400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]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)methylamino]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)methylamino]methyl]-N,N-diethyl-4-phenyl-piperidine-1-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C28H38N6O3/c1-5-33(6-2)27(35)34-14-12-28(13-15-34,20-10-8-7-9-11-20)19-30-18-25-31-22-17-24(37-4)23(36-3)16-21(22)26(29)32-25/h7-11,16-17,30H,5-6,12-15,18-19H2,1-4H3,(H2,29,31,32)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
WPGXZHNTYZGKKR-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3
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)(CNCC2=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)(CNCC2=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
106
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
506.300539
37
0
0
0
0
0
0
0
1
13