4171816
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6.3301
5.4641
6.8301
5.8301
8.0622
2.866
7.1962
6.3301
6.3301
7.1962
8.0622
8.0622
6.3301
8.9282
7.1962
5.4641
8.9282
7.1962
5.4641
9.8222
9.8222
6.3301
5.4641
10.7282
10.7282
7.1962
5.4641
4.5981
5.4641
7.1962
3.732
4.5981
5.4641
3.732
6.3301
8.9282
9.7942
2.866
2
6.6592
8.4607
7.6636
7.6636
8.4607
4.8535
5.252
7.4082
7.8067
5.252
4.8535
7.8067
7.4082
9.815
9.815
11.2639
11.2639
4.9272
4.5981
6.001
7.7331
3.1951
4.5981
4.9272
6.3301
9.3267
8.5297
9.4842
10.3312
10.1042
3.0781
3.4766
1.69
1.4631
2.31
-2.25
-0.75
-3.116
-1.384
3.75
-4.25
-1.75
0.75
2.75
-0.75
-0.25
-2.25
-0.25
-0.75
1.25
1.25
-1.75
2.25
2.25
-0.2153
-2.2847
3.75
-2.75
-0.7292
-1.7708
4.25
4.25
-2.25
-3.75
5.25
-2.75
-4.25
5.25
-3.75
5.75
4.25
3.75
-5.25
-5.75
-1.06
0.2249
0.2249
-2.725
-2.725
1.3577
0.6674
0.6674
1.3577
2.8326
2.1423
2.1423
2.8326
0.4046
-2.9046
-0.4171
-2.0829
3.94
-1.63
-4.06
5.56
-2.44
-4.87
5.56
6.37
4.725
4.725
3.2131
3.44
4.2869
-5.8326
-5.1423
-5.2131
-6.06
-6.2869
3
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.04.04
895
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.04.04
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.04.04
0
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.04.04
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.04.04
00000371F07B38004000000000000000000000000000000000003C78C1020000000000B15000001E04004000000C2CE1D80632C783000402880225525070C208102122000888198F6C880E6632C4B1BB973828E4C611D8E80798C8808E80800000001010000100000000202000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.04.04
[4-(2-ethoxyphenyl)piperazin-1-yl]-[2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.04.04
[4-(2-ethoxyphenyl)-1-piperazinyl]-[2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.04.04
[4-(2-ethoxyphenyl)piperazin-1-yl]-[2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.04.04
[4-(2-ethoxyphenyl)piperazin-1-yl]-[2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.04.04
(4-o-phenetylpiperazino)-(2-p-phenetylsulfonyl-3,4-dihydro-1H-isoquinolin-3-yl)methanone
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.04.04
InChI=1S/C30H35N3O5S/c1-3-37-25-13-15-26(16-14-25)39(35,36)33-22-24-10-6-5-9-23(24)21-28(33)30(34)32-19-17-31(18-20-32)27-11-7-8-12-29(27)38-4-2/h5-16,28H,3-4,17-22H2,1-2H3
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.04.04
HVSKDEKZBMQMBF-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.04.04
4.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
549.229742
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
C30H35N3O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
549.681
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.04.04
CCOC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3CC2C(=O)N4CCN(CC4)C5=CC=CC=C5OCC
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.04.04
CCOC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3CC2C(=O)N4CCN(CC4)C5=CC=CC=C5OCC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.04.04
87.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.04.04
549.229742
39
1
0
1
0
0
0
0
1
1