60291596
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2
5.4641
13.3244
13.3244
8.0622
9.7942
8.9282
9.7942
6.3301
7.1962
6.3301
8.0622
7.1962
5.4641
4.5981
8.9282
4.5981
3.732
10.6603
9.7942
10.6603
3.732
2.866
2.866
11.5542
11.5542
12.4603
12.4603
13.3205
14.1923
5.7932
5.7196
6.1181
7.5947
6.7976
6.7976
7.5947
8.6728
8.2742
6.001
4.9272
5.135
3.732
3.732
2.3291
11.547
11.547
9.2573
10.3312
13.9405
13.3181
12.7005
14.5002
14.7304
13.8844
-0.25
2.75
0.2742
-1.7742
0.25
0.25
-1.25
-2.75
1.25
1.75
0.25
1.25
-0.25
1.75
1.25
-0.25
0.25
1.75
-0.25
-1.75
-1.25
-0.25
1.25
0.25
0.2847
-1.7847
-0.2292
-1.2708
1.2741
-1.2775
0.94
0.3577
-0.3326
2.225
2.225
-0.7249
-0.7249
1.1423
1.8326
2.06
3.06
-0.06
2.37
-0.87
1.56
0.9046
-2.4046
-3.06
-3.06
1.2765
1.8941
1.2718
-1.8156
-0.9696
-0.7394
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
543
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
2
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB0000400000000000000000000000000000000003C7881000000000000B1F400001E02100800000D1EE19E2633F6F7481600A003266264008288292127A00998203EEE988D3EA2C5FBDB84742A6EC01BCAF827B0D0F30E24400102000240004880020400048000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
[1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-piperidyl]-(4-chlorophenyl)methanol
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
[1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-piperidinyl]-(4-chlorophenyl)methanol
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-(4-chlorophenyl)methanol
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
[1-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperidin-4-yl]-(4-chlorophenyl)methanol
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
[1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-piperidyl]-(4-chlorophenyl)methanol
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C22H25ClN4O3/c1-29-18-11-16-17(12-19(18)30-2)25-22(26-21(16)24)27-9-7-14(8-10-27)20(28)13-3-5-15(23)6-4-13/h3-6,11-12,14,20,28H,7-10H2,1-2H3,(H2,24,25,26)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
JDZHQSBQGXPFCD-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
3.8
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
428.161518
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C22H25ClN4O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
428.9119
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)C(C4=CC=C(C=C4)Cl)O)N)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)C(C4=CC=C(C=C4)Cl)O)N)OC
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
93.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
428.161518
30
1
0
1
0
0
0
0
1
3