68780651
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5
255
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8.0622
4.5981
2.866
11.5923
11.5923
6.3301
6.3301
8.0622
7.1962
8.0622
6.3301
5.4641
7.1962
5.4641
7.1962
6.3301
5.4641
7.1962
8.0622
5.4641
4.5981
8.9282
7.1962
8.9282
8.9282
4.5981
8.9282
7.1962
3.732
3.732
9.8222
9.8222
10.7282
10.7282
5.4641
5.4641
6.3301
4.5981
2
12.4602
11.5884
6.8671
4.8535
5.252
7.4082
7.8067
5.252
4.8535
7.8067
7.4082
6.9407
6.5422
5.7932
6.001
4.5981
6.9841
6.5856
9.5388
9.1403
6.5856
6.9841
9.1403
9.5388
3.1951
9.815
9.815
5.6762
6.0747
5.4641
4.9081
4.0611
4.2881
6.6401
6.8671
6.0201
1.69
1.4631
2.31
12.7682
12.9984
12.1523
12.2084
11.5861
10.9685
-7
5
4
-4.0242
-1.9758
1
-2
-5
-3.5
-2
-1
-0.5
-0.5
0.5
0.5
2
2.5
-2.5
-4
3.5
2
-3.5
-5.5
-5.5
-2.5
4
-6.5
-6.5
2.5
3.5
-4.0347
-1.9653
-3.5208
-2.4792
5.5
6.5
7
7
3.5
-3.5275
-0.9759
-1.31
-0.3923
-1.0826
-1.0826
-0.3923
1.0826
0.3923
0.3923
1.0826
1.8923
2.5826
-2.31
3.81
1.38
-4.9174
-5.6077
-5.6077
-4.9174
-6.3923
-7.0826
-7.0826
-6.3923
2.19
-4.6546
-1.3454
4.9174
5.6077
7.12
7.5369
7.31
6.4631
6.4631
7.31
7.5369
4.0369
3.19
2.9631
-4.0656
-3.2196
-2.9894
-0.9735
-0.3559
-0.9782
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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
765
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
10
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
11
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB8000000000000000000000000000000000000003C78B1020000000000B1F400001E00100000000D2CE19E0633F6F7C81400A003266264008288292122A00998A03EEC988F2EA2C4F9DB873C2AEED01BDAE827B0D0130E20400102000240004080020400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
N-[1-[(3-isobutoxy-4-methoxy-phenyl)methyl]-4-piperidyl]-6,7-dimethoxy-4-morpholino-quinazolin-2-amine
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
6,7-dimethoxy-N-[1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]-4-piperidinyl]-4-(4-morpholinyl)-2-quinazolinamine
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
6,7-dimethoxy-N-[1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-4-morpholin-4-ylquinazolin-2-amine
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
6,7-dimethoxy-N-[1-[[4-methoxy-3-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]-4-morpholin-4-yl-quinazolin-2-amine
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(6,7-dimethoxy-4-morpholino-quinazolin-2-yl)-[1-(3-isobutoxy-4-methoxy-benzyl)-4-piperidyl]amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C31H43N5O5/c1-21(2)20-41-29-16-22(6-7-26(29)37-3)19-35-10-8-23(9-11-35)32-31-33-25-18-28(39-5)27(38-4)17-24(25)30(34-31)36-12-14-40-15-13-36/h6-7,16-18,21,23H,8-15,19-20H2,1-5H3,(H,32,33,34)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
LHOQIORBTKDJNE-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
565.32642
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C31H43N5O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
565.70362
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)COC1=C(C=CC(=C1)CN2CCC(CC2)NC3=NC4=CC(=C(C=C4C(=N3)N5CCOCC5)OC)OC)OC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)COC1=C(C=CC(=C1)CN2CCC(CC2)NC3=NC4=CC(=C(C=C4C(=N3)N5CCOCC5)OC)OC)OC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
90.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
565.32642
41
0
0
0
0
0
0
0
1
4