69287017
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3.732
3.732
2.866
7.2125
7.1894
8.1301
7.2241
7.1316
3.732
2
2
3.732
2.866
6.3408
8.0727
2.866
6.3292
8.0611
7.2241
3.732
7.1778
6.3301
6.3301
4.5981
5.4641
6.3061
8.038
5.4641
4.5981
8.1301
6.2945
8.0264
7.1547
2.866
7.1431
1.3894
1.788
3.9441
4.3426
1.788
1.3894
4.3426
3.9441
3.2646
2.4675
8.682
8.2915
6.1355
5.729
2.2554
2.654
8.2664
8.6729
5.7199
6.1104
4.3426
3.9441
5.4641
5.7728
8.5785
5.4641
8.6659
5.754
8.5598
3.176
2.3291
2.556
2.7671
0.7671
5.2671
-0.2675
-2.2674
1.2462
2.8017
-7.2671
5.7671
5.7671
6.7671
6.7671
7.2671
-0.7575
-0.7775
4.2671
-1.7574
-1.7774
0.7324
3.7671
-3.2673
1.2671
2.2671
2.2671
0.7671
-3.7573
-3.7773
2.7671
1.2671
2.2879
-4.7572
-4.7772
-5.2672
1.2671
-6.2671
5.8747
5.1844
5.1844
5.8747
7.3497
6.6594
6.6594
7.3497
7.742
7.742
-0.8922
-0.1974
-0.1725
-0.8581
4.3747
3.6844
-2.3625
-1.6768
-1.6427
-2.3375
3.6594
4.3497
0.1471
-3.4411
-3.4735
3.3871
2.6
-5.061
-5.0934
1.804
1.5771
0.7301
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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
693
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
8
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB0000000000000000000000000000000000000003C78B1020000000000B1F400001E00000000000C0CE19E0637F6F7081400B00726636400A288293122A009D8203EEC988FEEA2C4F9DB973C2AEEC01BDAE82FB0D0130E28400102000240005080020400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[4-[6-methoxy-7-[2-(1-piperidyl)ethoxy]quinazolin-4-yl]piperazin-1-yl]benzonitrile
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[4-[6-methoxy-7-[2-(1-piperidinyl)ethoxy]-4-quinazolinyl]-1-piperazinyl]benzonitrile
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]benzonitrile
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]benzenecarbonitrile
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[4-[6-methoxy-7-(2-piperidinoethoxy)quinazolin-4-yl]piperazino]benzonitrile
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C27H32N6O2/c1-34-25-17-23-24(18-26(25)35-16-15-31-9-3-2-4-10-31)29-20-30-27(23)33-13-11-32(12-14-33)22-7-5-21(19-28)6-8-22/h5-8,17-18,20H,2-4,9-16H2,1H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
BLLRQZNCSBQKAL-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
472.258674
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C27H32N6O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
472.58198
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C4=CC=C(C=C4)C#N)OCCN5CCCCC5
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C4=CC=C(C=C4)C#N)OCCN5CCCCC5
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
77.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
472.258674
35
0
0
0
0
0
0
0
1
1