56593291
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
8
8
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
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
3
4
4
4
5
5
6
6
7
7
7
7
8
8
8
9
9
11
11
11
12
12
12
13
14
14
15
15
16
16
17
18
18
18
19
19
20
20
21
21
22
24
24
25
25
26
26
27
27
28
29
29
29
30
30
30
31
31
31
22
30
23
31
11
12
13
14
15
18
10
13
10
17
8
9
10
32
9
33
34
35
36
14
37
38
15
39
40
16
41
42
43
44
17
19
20
21
45
46
22
47
23
48
24
25
23
26
49
27
50
28
51
28
52
29
53
54
55
56
57
58
59
60
61
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
1
1
1
1
1
1
1
2
1
2
1
1
2
1
2
1
1
1
1
1
1
1
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
8.9942
8.9942
5.4641
5.4641
4.5981
5.4641
3.732
3.232
2.732
4.5981
6.3301
4.5981
5.4641
6.3301
4.5981
6.3301
6.3301
5.4641
7.2241
7.2241
4.5981
8.1301
8.1301
4.5981
3.732
3.732
2.866
2.866
2
9.8622
8.9904
3.5716
3.707
2.7571
2.1494
2.6244
6.9407
6.5422
4.386
3.9875
6.5422
6.9407
3.9875
4.386
5.6762
6.0747
7.2169
7.2169
5.135
3.732
3.732
2.3291
1.69
1.4631
2.31
10.1701
10.4003
9.5542
9.6104
8.988
8.3704
1.4638
3.5121
0.4879
-1.5121
1.9879
3.4879
3.4879
4.354
3.4879
2.9879
-0.0121
-0.0121
1.4879
-1.0121
-1.0121
1.9879
2.9879
-2.5121
1.4533
3.5226
-3.0121
1.9671
3.0087
-4.0121
-2.5121
-4.5121
-3.0121
-4.0121
-4.5121
1.9604
4.5121
2.889
4.7525
4.7525
3.7
2.8774
-0.1197
0.5705
0.5705
-0.1197
-1.5947
-0.9044
-0.9044
-1.5947
-3.0947
-2.4044
0.8333
4.1426
-4.3221
-1.8921
-5.1321
-2.7021
-3.9751
-4.8221
-5.049
1.4223
2.2684
2.4986
4.5145
5.1321
4.5097
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
5
5
6
6
13
16
16
17
19
20
21
21
22
24
25
26
27
10
13
10
17
16
17
19
20
22
23
24
25
23
26
27
28
28
0
Compound
Canonicalized
5
2012.01.18
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
572
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB0000000000000000000000018000000000000003C7881000000000000B1F400001E00000000000D0CC19F0633F6F7081400A003266264008288292122A00998203EEC988D6EA2C4F9DB94342A6EC01BCAE827B0D0130E6040010200024000C080020400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-cyclopropyl-6,7-dimethoxy-4-[4-(p-tolylmethyl)piperazin-1-yl]quinazoline
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-cyclopropyl-6,7-dimethoxy-4-[4-[(4-methylphenyl)methyl]-1-piperazinyl]quinazoline
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-cyclopropyl-6,7-dimethoxy-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]quinazoline
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-cyclopropyl-6,7-dimethoxy-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]quinazoline
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-cyclopropyl-6,7-dimethoxy-4-[4-(4-methylbenzyl)piperazino]quinazoline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C25H30N4O2/c1-17-4-6-18(7-5-17)16-28-10-12-29(13-11-28)25-20-14-22(30-2)23(31-3)15-21(20)26-24(27-25)19-8-9-19/h4-7,14-15,19H,8-13,16H2,1-3H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
NTOIAIPOJUIVOK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
418.236876
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C25H30N4O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
418.5313
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC=C(C=C1)CN2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5CC5
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC=C(C=C1)CN2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5CC5
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
50.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
418.236876
31
0
0
0
0
0
0
0
1
1