50919370
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6.7922
4.0609
5.5872
5.3544
10.5909
8.4658
5.5054
7.5802
8.4136
9.868
3.673
4.5092
4.5092
2.9819
2.8368
3.673
2.8368
3.8876
2.9819
2
4.768
5.928
6.9242
7.4392
8.5008
8.8984
9.3579
8.3834
9.8983
10.2325
9.3405
8.8682
7.3423
10.3831
11.0897
10.1976
11.0723
8.3455
6.799
7.304
11.5786
8.4484
3.673
5.1016
2.8478
2.8912
2.6383
2.3885
3.5782
4.4127
2.6247
2.2262
3.303
4.043
1.5188
1.8068
5.861
4.2214
7.197
10.2176
7.048
11.003
11.632
10.1868
11.6037
8.6524
6.1791
11.4816
12.191
11.6756
9.0683
8.4376
7.8285
-4.1761
3.5662
3.4327
0.0806
0.2732
3.1762
1.806
1.5673
0.1803
-2.4435
2.376
0.9276
1.8932
0.4925
0.9276
0.6249
1.8932
0.0157
1.5378
0.4449
2.8591
0.8997
0.8126
-0.0446
1.1765
-0.6943
1.6916
-1.5514
-0.7117
1.2068
2.6914
-2.4261
-1.5172
-1.5864
1.7218
3.2065
2.7217
-3.3271
-2.4059
-3.3169
0.1168
4.1761
2.996
0.7449
-0.1128
0.31
2.0539
1.3583
-0.5215
-0.3138
2.4758
1.7855
0.1273
0.1273
0.8358
-0.1443
2.3139
4.1651
-0.6153
-0.1803
-0.9715
-1.5972
1.4212
3.8264
3.041
-3.8658
-2.3927
-0.4956
0.0198
0.7291
4.1869
4.796
4.1653
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
991
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
7
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07FB8000400000000000000000000000001600000003C60C1830000000000B1FC00001E02100800000D8EC19F263FDEF7CC1600A80337F77C0082882D3737A009D821BE7ED88E6FFAC5FBFB9474A86FD417D8E8E798E8FC8E84000008020A00009800041004340000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[[1-(7-chloro-4-quinolyl)-2-(2,6-dimethoxyphenyl)imidazole-4-carbonyl]amino]adamantane-2-carboxylic acid
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[[[1-(7-chloro-4-quinolinyl)-2-(2,6-dimethoxyphenyl)-4-imidazolyl]-oxomethyl]amino]-2-adamantanecarboxylic acid
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[[1-(7-chloroquinolin-4-yl)-2-(2,6-dimethoxyphenyl)imidazole-4-carbonyl]amino]adamantane-2-carboxylic acid
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[[1-(7-chloranylquinolin-4-yl)-2-(2,6-dimethoxyphenyl)imidazol-4-yl]carbonylamino]adamantane-2-carboxylic acid
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-[[1-(7-chloro-4-quinolyl)-2-(2,6-dimethoxyphenyl)imidazole-4-carbonyl]amino]adamantane-2-carboxylic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C32H31ClN4O5/c1-41-26-4-3-5-27(42-2)28(26)29-35-24(16-37(29)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)36-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,36,38)(H,39,40)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
YIBAQVBOESAWHM-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
586.198298
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C32H31ClN4O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
587.06534
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C(=CC=C1)OC)C2=NC(=CN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O)NC5(C6CC7CC(C6)CC5C7)C(=O)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C(=CC=C1)OC)C2=NC(=CN2C3=C4C=CC(=CC4=NC=C3)Cl)C(=O)NC5(C6CC7CC(C6)CC5C7)C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
116
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
586.198298
42
0
0
0
0
0
0
0
1
2