53301956
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2.3572
8.0641
6.2902
6.2781
3.5998
8.8762
3.0162
6.2781
5.4121
7.1441
4.546
4.546
5.4121
7.1441
7.1881
3.5998
5.396
8.0102
7.1961
6.2941
6.2781
3.2892
8.0102
6.2781
7.1441
3.957
2.3107
9.7422
8.8762
3.6464
2
2.6678
8.9282
5.4222
7.7547
7.3562
5.4121
7.7214
4.8555
5.7412
8.5471
5.7412
7.1441
4.5637
1.8966
9.4322
10.2791
9.4962
8.8762
8.2562
10.0522
4.0604
1.3933
8.6161
9.4639
9.2402
5.7302
4.8841
5.1143
-4.3364
2.8156
3.8397
-0.2295
1.0752
-1.7296
0.2705
0.7705
1.2704
-0.7295
-0.2295
0.7705
-0.7295
-1.7296
1.2773
-0.5343
2.312
-2.2296
2.3189
2.8397
-2.2296
-1.4848
-3.2296
-3.2296
-3.7296
-2.2291
-1.691
-2.2296
-0.7295
-3.1796
-2.6415
-3.3858
2.3122
4.3364
-0.8372
-0.1469
-1.3496
0.9611
2.6157
-1.9196
-3.5396
-3.5396
-4.3496
-2.1012
-1.2296
-2.7665
-2.5396
-0.7295
-0.1095
-0.7295
-1.6926
-3.6411
-2.7694
1.7765
2.0002
2.848
4.8745
4.6443
3.7982
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
661
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB1000000000000000000000000000001600000003C60C1000000000058B1D400001F00080000000C0CC19E0E3EC6F30C1400A20334674400928C2031222018D8203EEC980D26E2C4F1DB84B42A66C819CAE807B0D0F30E20400102000240004080020400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[[3-(4-fluorophenyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinolin-5-yl]methyl]-N,N-dimethyl-aniline
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[[3-(4-fluorophenyl)-7,8-dimethoxy-5-pyrazolo[4,3-c]quinolinyl]methyl]-N,N-dimethylaniline
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[[3-(4-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinolin-5-yl]methyl]-N,N-dimethylaniline
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-[[3-(4-fluorophenyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinolin-5-yl]methyl]-N,N-dimethyl-aniline
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[2-[[3-(4-fluorophenyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinolin-5-yl]methyl]phenyl]-dimethyl-amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C27H25FN4O2/c1-31(2)22-8-6-5-7-18(22)15-32-16-21-26(17-9-11-19(28)12-10-17)29-30-27(21)20-13-24(33-3)25(34-4)14-23(20)32/h5-14,16H,15H2,1-4H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
CTDGUZRHVXCWKY-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
456.196154
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C27H25FN4O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
456.511403
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CN(C)C1=CC=CC=C1CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=CC=C(C=C5)F
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CN(C)C1=CC=CC=C1CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=CC=C(C=C5)F
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
52.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
456.196154
34
0
0
0
0
0
0
0
1
1