70679349
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8.0622
8.0622
6.3301
9.7942
8.0622
9.7942
5.4641
8.9282
10.6603
9.7942
8.0622
7.1962
8.9282
10.6603
8.9282
7.1962
11.1603
11.6603
8.9282
6.3301
9.7942
4.5981
8.9282
10.6603
3.732
2.866
8.9282
10.6603
9.7942
2
2.866
9.4651
10.4048
10.0063
7.6636
8.4607
6.6592
9.5388
9.1403
10.8723
11.2708
8.7162
8.3176
6.9841
6.5856
8.0622
11.6603
12.2803
11.6603
11.6972
11.4703
10.6233
5.4641
4.1996
4.9966
11.1972
4.1306
3.3335
2.866
8.3913
11.1972
9.7942
2.246
2.866
3.486
2.31
1.4631
1.69
-2.31
-1.31
0.69
0.69
3.69
-1.31
2.19
2.19
0.19
1.69
1.69
2.19
3.19
-0.81
0.19
3.19
1.056
0.19
-0.81
1.69
-2.31
1.69
-2.81
-2.81
2.19
1.69
-3.81
-3.81
-4.31
2.19
0.69
2.5
1.5823
2.2726
1.215
1.215
2.5
3.0823
3.7726
-1.3926
-0.7023
0.7726
0.0823
3.7726
3.0823
4.31
-0.43
0.19
0.81
0.746
1.593
1.366
2.81
1.215
1.215
-2.5
2.665
2.665
2.31
-4.12
-4.12
-4.93
0.69
0.07
0.69
2.7269
2.5
1.6531
6
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
627
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
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
00000371F07BB0000400000000000000000000000000000000003C5880000000000000010000001E02100000000D8AC1902432C083C0000088002552500082000021070008888188668808603AC1D3B1D42008609600C8C8071801000C00000000000000100000000000000020000000000000
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]methyl]-N-isopentyl-piperidine-3-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxo-1-piperazinyl]methyl]-N-(3-methylbutyl)-3-piperidinecarboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]methyl]-N-(3-methylbutyl)piperidine-3-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3S,5R)-5-[[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-yl]methyl]-N-(3-methylbutyl)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]methyl]-N-isoamyl-nipecotamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C24H37ClN4O2/c1-17(2)9-10-27-23(31)19-11-18(12-26-13-19)14-28-15-22(30)29(16-24(28,3)4)21-8-6-5-7-20(21)25/h5-8,17-19,26H,9-16H2,1-4H3,(H,27,31)/t18-,19+/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
XGYKQWJDBJCEAW-MOPGFXCFSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
448.260504
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C24H37ClN4O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
449.02918
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)CCNC(=O)C1CC(CNC1)CN2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)CCNC(=O)[C@H]1C[C@H](CNC1)CN2CC(=O)N(CC2(C)C)C3=CC=CC=C3Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
64.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
448.260504
31
2
2
0
0
0
0
0
1
4