70307133
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31
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255
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2.866
2.866
6.3465
6.3233
7.2641
6.358
5.4632
4.5914
5.4747
7.2067
7.1951
3.7312
4.5799
6.358
2.8595
3.7081
5.4641
2.8479
5.4641
4.5981
7.2641
4.5981
3.732
3.732
2
2.866
4.732
5.1247
5.2694
4.863
6.3162
7.816
7.4254
7.4004
7.8069
4.1352
3.3382
5.1132
2.3262
3.7009
2.3074
4.5981
7.7998
4.5981
2.31
1.4631
1.69
3.486
2.866
2.246
0.7522
2.7522
-0.2824
-2.2823
1.2313
2.7868
-1.7723
-2.2623
-0.7724
-0.7924
-1.7924
-1.7523
-3.2622
0.7175
-2.2422
-3.7522
1.2522
-3.2422
2.2522
0.7522
2.273
2.7522
1.2522
2.2522
1.2522
3.7522
-1.3388
-2.5785
-0.1874
-0.873
-2.9023
-0.9071
-0.2123
-2.3774
-1.6918
-1.282
-1.2728
-3.5784
-1.9261
-4.3721
-3.546
0.1322
2.585
3.3722
1.7891
1.5622
0.7152
3.7522
4.3722
3.7522
8
8
8
8
6
3
8
8
8
8
8
8
8
5
5
6
6
7
8
14
17
17
19
20
22
23
14
21
19
21
27
12
17
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24
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
526
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
1
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
00000371E07BB0000000000000000000000000000000000000003C5881000000000000B1F000001E00100000000D2CC19E0637F6F7C81400A003266364008288293122A009D8A03EEC988D6EA2C4F9DB94342A6ED01BCAE827B0D0130E20400102000240004080020400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[(3S)-3-cyclohexa-2,4-dien-1-ylpiperazin-1-yl]-6,7-dimethoxy-quinazoline
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[(3S)-3-(1-cyclohexa-2,4-dienyl)-1-piperazinyl]-6,7-dimethoxyquinazoline
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[(3S)-3-cyclohexa-2,4-dien-1-ylpiperazin-1-yl]-6,7-dimethoxyquinazoline
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[(3S)-3-cyclohexa-2,4-dien-1-ylpiperazin-1-yl]-6,7-dimethoxy-quinazoline
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[(3S)-3-cyclohexa-2,4-dien-1-ylpiperazino]-6,7-dimethoxy-quinazoline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C20H24N4O2/c1-25-18-10-15-16(11-19(18)26-2)22-13-23-20(15)24-9-8-21-17(12-24)14-6-4-3-5-7-14/h3-6,10-11,13-14,17,21H,7-9,12H2,1-2H3/t14?,17-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
QVBMDEKYXOYYBY-FBMWCMRBSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
352.189926
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C20H24N4O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
352.43016
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCNC(C3)C4CC=CC=C4)OC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN[C@H](C3)C4CC=CC=C4)OC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
59.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
352.189926
26
2
1
1
0
0
0
0
1
1