60190077
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
76
77
78
79
80
81
82
83
84
85
8
8
8
8
8
8
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
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
1
1
1
1
2
3
3
4
4
5
5
6
6
7
7
7
8
8
8
9
9
9
10
10
10
11
12
12
12
12
13
13
14
14
15
15
15
16
16
16
17
18
18
19
19
20
20
21
21
22
23
23
23
24
24
25
25
26
26
26
27
27
29
29
30
30
32
32
33
33
34
35
36
36
37
38
38
38
39
40
41
41
41
42
42
42
43
43
43
44
44
44
24
66
28
31
38
34
43
35
44
11
39
13
18
23
19
20
28
17
22
26
28
36
67
40
13
14
15
16
45
46
17
21
19
49
50
20
47
48
18
24
51
54
55
52
53
22
25
27
29
56
57
58
59
30
60
61
62
63
31
64
32
33
31
65
35
68
34
69
37
37
39
40
70
71
72
73
41
42
74
75
76
77
78
79
80
81
82
83
84
85
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
2
1
1
1
1
2
1
2
1
1
1
1
1
2
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
18
7
24
17
51
2
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
76
77
78
79
80
81
82
83
84
85
8.1286
6.3966
2.411
10.7267
12.4587
7.6286
8.1286
7.2626
5.4503
8.1286
8.6286
7.2626
8.1286
6.3966
6.3966
8.1286
6.3966
7.2626
6.3966
8.1286
5.4503
4.8667
8.9946
7.2626
5.043
5.1397
3.8353
7.2626
9.8606
4.014
3.406
10.7267
9.8606
10.7267
11.5927
8.1286
11.5927
2
7.3196
8.9376
6.3685
9.8887
11.5927
13.3248
8.3406
8.7392
8.7392
8.3406
6.1845
5.786
7.7995
8.3406
8.7392
5.786
6.1845
9.3932
8.5961
7.0505
6.652
5.4128
5.729
4.9471
4.5504
3.4771
3.7635
8.1286
8.6655
10.7267
9.3237
12.1296
1.4348
1.7452
2.5652
6.5601
5.7789
6.1769
10.0803
10.4783
9.6971
11.2827
12.1296
11.9027
13.0148
13.8617
13.6348
4.4594
-2.5406
0.8258
-0.0406
2.9594
-5.0794
2.4594
-1.0406
2.7642
-2.5406
-5.0794
0.9594
1.4594
1.4594
0.4594
0.4594
2.4594
2.9594
-0.5406
-0.5406
1.1547
1.9594
2.9594
3.9594
0.2027
3.7147
1.868
-2.0406
2.4594
0.0874
0.9257
2.9594
1.4594
0.9594
2.4594
-3.5406
1.4594
-0.0858
-4.1284
-4.1284
-3.8194
-3.8194
-0.5406
2.4594
0.8768
1.5671
0.3518
1.042
1.042
0.3518
3.2694
-1.1232
-0.4329
-0.4329
-1.1232
3.4344
3.4344
4.542
3.8518
-0.2949
3.9073
4.304
3.5221
2.374
-0.4797
5.0794
-2.2306
3.5794
1.1494
1.1494
0.1691
-0.651
-0.3406
-3.2297
-3.6278
-4.409
-4.409
-3.6278
-3.2297
-1.0775
-0.8506
-0.0036
1.9225
2.1494
2.9964
8
8
8
8
8
8
8
6
8
8
8
8
8
8
8
8
8
8
8
8
8
8
6
6
9
9
11
14
14
18
21
21
22
25
27
29
29
30
32
33
34
35
36
36
11
39
17
22
40
17
21
24
22
25
27
30
31
32
33
31
35
34
37
37
39
40
0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
970
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
8
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07FB800000000000000000000000000000162C000003C788100000000005801FC00001E00140800000E2CE19E0633C6F3DC1600A903A472560082882025322028D821BF7CDA8E77FAC4B1BB9471A86FC69FD8E967B0F0FF0FA000010A000200004000021400040000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1R)-2-[(3,5-dimethoxyphenyl)methyl]-N-(3,5-dimethylisoxazol-4-yl)-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1R)-2-[(3,5-dimethoxyphenyl)methyl]-N-(3,5-dimethyl-4-isoxazolyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]carboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1R)-2-[(3,5-dimethoxyphenyl)methyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1R)-2-[(3,5-dimethoxyphenyl)methyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(1R)-2-(3,5-dimethoxybenzyl)-N-(3,5-dimethylisoxazol-4-yl)-7-methoxy-9-methyl-1-methylol-spiro[1,3-dihydro-$b-carboline-4,4'-piperidine]-1'-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C33H41N5O6/c1-20-30(21(2)44-35-20)34-32(40)37-11-9-33(10-12-37)19-38(17-22-13-24(42-5)15-25(14-22)43-6)28(18-39)31-29(33)26-8-7-23(41-4)16-27(26)36(31)3/h7-8,13-16,28,39H,9-12,17-19H2,1-6H3,(H,34,40)/t28-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
AXFMTINWSJJMCX-NDEPHWFRSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
603.305684
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C33H41N5O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
603.70854
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C(=NO1)C)NC(=O)N2CCC3(CC2)CN(C(C4=C3C5=C(N4C)C=C(C=C5)OC)CO)CC6=CC(=CC(=C6)OC)OC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(C(=NO1)C)NC(=O)N2CCC3(CC2)CN([C@H](C4=C3C5=C(N4C)C=C(C=C5)OC)CO)CC6=CC(=CC(=C6)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
115
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
603.305684
44
1
1
0
0
0
0
0
1
2