60162341
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255
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14.8691
14.8691
10.539
9.673
4.8671
0.5369
4.001
1.403
13.1371
14.0031
13.1371
11.405
11.405
13.1371
12.2711
12.2711
12.2711
14.0031
12.2711
14.0031
13.1371
11.2711
11.7711
14.0031
11.405
13.1371
10.539
9.673
14.0031
12.2711
8.807
10.539
14.0031
12.2711
13.1371
7.9409
8.807
11.405
12.2711
2.269
3.135
4.001
1.403
12.6001
12.059
11.6605
11.7341
14.6137
14.2152
12.059
11.6605
14.2152
14.6137
12.7386
13.5356
11.2711
10.6511
11.2711
11.2341
11.4611
12.308
14.54
11.942
10.539
10.0715
9.2745
11.7341
8.807
14.54
11.7341
13.1371
8.2509
7.404
7.6309
8.187
8.807
9.427
10.785
11.405
12.5811
12.808
11.9611
12.025
3.135
2.269
0
5.404
10.62
9.62
5.12
1.62
6.87
6.37
5.37
7.87
7.62
5.12
9.62
3.62
1.62
6.62
8.12
6.12
5.12
6.12
9.12
8.12
4.62
8.12
7.254
9.12
4.62
10.62
3.12
3.62
11.12
11.12
3.12
2.12
12.12
12.12
12.62
3.62
2.12
0.62
2.12
6.37
6.87
6.37
6.87
6.93
6.7026
6.0123
5.43
6.0123
6.7026
9.7026
9.0123
7.5374
8.2277
4.145
4.145
8.74
8.12
7.5
7.564
6.717
6.944
4.81
3.31
3.74
4.095
4.095
10.81
3.74
12.43
12.43
13.24
4.1569
3.93
3.0831
2.12
1.5
2.12
0.62
0
1.5831
2.43
2.6569
0.62
7.49
5.75
6.68
6.56
5
5
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
893
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
4
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
00000371F07BB8000400000000000000000000000000000000003C5880000000000000010000001E02100800000DAAC1902432C883C00200880025D258008200002107000888818866C808643AC1D3B1D43008609600C8D9871C01000C00000000000000100000000000000020000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-piperazin-1-yl]-N-[(1S)-1-(dimethylcarbamoyl)-3-methyl-butyl]piperidine-3-carboxamide;fumaric acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(E)-2-butenedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperazinyl]-N-[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]-3-piperidinecarboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]piperidine-3-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-yl]-N-[(2S)-1-(dimethylamino)-4-methyl-1-oxidanylidene-pentan-2-yl]piperidine-3-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3S,5R)-5-[4-(2-chlorophenyl)-5-keto-2,2-dimethyl-piperazino]-N-[(1S)-1-(dimethylcarbamoyl)-3-methyl-butyl]nipecotamide;fumaric acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C26H40ClN5O3.C4H4O4/c1-17(2)11-21(25(35)30(5)6)29-24(34)18-12-19(14-28-13-18)32-15-23(33)31(16-26(32,3)4)22-10-8-7-9-20(22)27;5-3(6)1-2-4(7)8/h7-10,17-19,21,28H,11-16H2,1-6H3,(H,29,34);1-2H,(H,5,6)(H,7,8)/b;2-1+/t18-,19+,21-;/m0./s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
SQEOUOBMRVMVPO-WZBYGRAMSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
621.292926
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C30H44ClN5O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
622.15266
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)CC(C(=O)N(C)C)NC(=O)C1CC(CNC1)N2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl.C(=CC(=O)O)C(=O)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)C[C@@H](C(=O)N(C)C)NC(=O)[C@H]1C[C@H](CNC1)N2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl.C(=C/C(=O)O)\C(=O)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
160
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
621.292926
43
3
3
0
1
1
0
0
2
4