53245571
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3.5827
8.8448
8.8448
5.3147
5.3147
4.4487
5.3147
3.5827
3.4782
2.6691
2.5
2
4.4487
4.4487
6.1808
5.3147
4.4487
6.1808
6.1808
6.1808
5.3147
7.0747
7.0747
7.9808
4.4487
7.9808
6.1808
4.4487
6.1808
5.3147
2.7166
9.7128
8.841
4.1026
2.1675
2.9791
4.0982
3.543
1.4984
1.5851
2.6916
1.9336
6.7913
4.2366
3.8381
6.3928
6.3928
6.7913
3.8381
4.2366
7.0675
7.0675
6.7177
3.9118
6.7177
5.3147
2.4066
2.1797
3.0266
10.0207
10.2509
9.4049
9.461
8.8386
8.221
-2.6012
1.3746
3.4229
0.3988
-1.6012
1.8988
3.3988
3.3988
4.3933
2.992
4.6012
3.7352
2.8988
-0.1012
-0.1012
1.3988
-1.1012
-1.1012
1.8988
2.8988
-2.6012
1.3641
3.4334
1.878
-3.1012
2.9196
-3.1012
-4.1012
-4.1012
-4.6012
-3.1012
1.8713
4.4229
3.7365
2.6276
2.4551
4.3933
5.0099
4.0996
3.2744
5.1909
4.8534
-0.2089
0.4814
-0.2089
0.4814
-1.6838
-0.9936
-0.9936
-1.6838
0.7442
4.0534
-2.7912
-4.4112
-4.4112
-5.2212
-2.5643
-3.4112
-3.6382
1.3332
2.1792
2.4094
4.4253
5.0429
4.4205
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
6
6
7
7
16
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13
16
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0
Compound
Canonicalized
5
2011.06.29
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
610
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
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
00000371F07BB0000000000000000000000000000001800000003C7881000000000000B1F400001E00000000000D0CC19F0633F6F7081400A003266264008288292122A00998203FEC988F6EA2C4F9DB95342A6EC01BDAE827B0D0130E2040010200025000408002040004A000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-cyclopentyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-cyclopentyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)-1-piperazinyl]quinazoline
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-cyclopentyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-cyclopentyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-cyclopentyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazino]quinazoline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C26H32N4O3/c1-31-22-11-7-6-10-21(22)29-12-14-30(15-13-29)26-19-16-23(32-2)24(33-3)17-20(19)27-25(28-26)18-8-4-5-9-18/h6-7,10-11,16-18H,4-5,8-9,12-15H2,1-3H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
VEWIAFHMDFXVFL-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
5.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
448.247441
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C26H32N4O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
448.55728
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5CCCC5
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5CCCC5
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
60
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
448.247441
33
0
0
0
0
0
0
0
1
1