70405101
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5.2677
5.2677
10.1292
10.1292
5.7677
4.8671
3.135
6.5991
6.5991
4.8671
4.001
4.001
3.135
5.7331
2.269
5.7331
1.403
2.269
7.4651
6.5991
7.4651
8.3591
0.5369
1.403
8.3591
0.5369
9.2652
9.2652
10.1254
10.9972
3.6025
4.3996
5.4776
5.0791
2.5244
2.923
4.3996
3.6025
5.1962
1.403
2.8059
8.3519
8.3519
0
1.403
0
6.0622
7.136
10.7454
10.123
9.5054
11.3051
11.5353
10.6893
6.3046
5.2307
6.2677
6.2677
0
2.5174
8.3688
6.3205
13.9786
8.3447
9.3447
8.3447
5.3447
9.3447
7.8447
9.8447
8.3447
7.8447
9.8447
6.8447
9.3447
10.8447
7.8447
6.3447
6.8447
8.3794
9.8447
11.3447
6.31
10.8447
7.8655
6.8239
9.3688
6.8172
7.3697
7.3698
9.237
9.9273
8.4523
7.7621
10.3196
10.3196
6.5347
8.7247
11.1547
8.9993
5.6901
9.5347
11.9647
11.1547
5.0347
5.0347
9.3712
9.9888
9.3664
6.2791
7.1251
7.3553
14.2886
14.2886
0
2.5174
8
8
8
8
8
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8
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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
465
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
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
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BB0000600000000000000000000000000000000003C7881000000000000B1F400001E00100800000C0CC19E0633F6F3481400A003266264008288292122200998203EEC988D66E2C4F9DB94342A6ED01BCAE827B0D0B30E20400102000240004080020400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinolin-4-amine;hydrate;dihydrochloride
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
6,7-dimethoxy-2-(4-phenyl-1-piperazinyl)-4-quinolinamine;hydrate;dihydrochloride
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinolin-4-amine;hydrate;dihydrochloride
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
6,7-dimethoxy-2-(4-phenylpiperazin-1-yl)quinolin-4-amine;hydrate;dihydrochloride
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
[6,7-dimethoxy-2-(4-phenylpiperazino)-4-quinolyl]amine;hydrate;dihydrochloride
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C21H24N4O2.2ClH.H2O/c1-26-19-12-16-17(22)13-21(23-18(16)14-20(19)27-2)25-10-8-24(9-11-25)15-6-4-3-5-7-15;;;/h3-7,12-14H,8-11H2,1-2H3,(H2,22,23);2*1H;1H2
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
OLZAXBBHGHGVTQ-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
454.153846
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C21H28Cl2N4O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
455.37802
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=C2C(=C1)C(=CC(=N2)N3CCN(CC3)C4=CC=CC=C4)N)OC.O.Cl.Cl
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=C2C(=C1)C(=CC(=N2)N3CCN(CC3)C4=CC=CC=C4)N)OC.O.Cl.Cl
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
64.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
454.153846
30
0
0
0
0
0
0
0
4
3