69951017
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255
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6.5
5.5
14.3603
14.3603
6.5
5.5
8.232
4
10.8301
9.9641
10.8301
6.5
5.5
7
7.366
6.5
5
5.634
7.366
7.366
5.634
5
9.0981
9.9641
3.5
2.5
4
11.6962
10.8301
11.6962
2
3.5
12.5901
12.5901
2.5
13.4962
13.4962
14.3564
14.3564
5.6077
4.9174
7.475
7.475
7.7646
6.9675
4.525
6.3923
7.0826
4.525
7.5781
7.9766
5.0234
5.4219
5.4219
5.0234
7.9766
7.5781
8.232
9.4966
8.6996
3.69
2.19
4.62
1.38
3.81
12.5829
12.5829
2.19
10.2932
11.3671
14.9764
14.354
13.7364
13.7364
14.354
14.9764
4.0981
-2.366
1.6222
-0.4261
2.0981
-0.634
1.0981
-1.5
1.5981
0.0981
-1.4019
1.0981
1.0981
0.2321
1.5981
-0.634
0.2321
2.5981
2.5981
3.5981
3.5981
-1.5
1.5981
1.0981
-2.366
-2.366
-3.232
1.0981
-0.4019
0.0981
-3.232
-4.0981
1.6327
-0.4366
-4.0981
1.1189
0.0773
2.6222
-1.4261
1.7087
1.3101
-0.1665
0.6306
2.073
2.073
0.6306
-1.2446
-0.846
-0.1665
2.0155
2.7057
2.7057
2.0155
4.1807
3.4904
3.4904
4.1807
0.4781
2.073
2.073
-0.9631
-1.8291
-3.232
-3.232
-4.635
2.2527
-1.0565
-4.635
-1.7119
-1.7119
2.6246
3.2422
2.6198
-1.4237
-2.0461
-1.4285
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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
771
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
9
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB8000000000000000000000000000000000000003C78B1020000000000B1F400001E00100000000C8CE19F0633F6F7C81400A803266274008288292122A00998A03EEC988F6EA2C4F9DB97342A6ED61BDAE827B0D0130E20400102000240004080020400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-4-morpholino-N-phenyl-piperidine-1-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]methyl]-4-(4-morpholinyl)-N-phenyl-1-piperidinecarboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]methyl]-4-morpholin-4-yl-N-phenylpiperidine-1-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-4-morpholin-4-yl-N-phenyl-piperidine-1-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-4-morpholino-N-phenyl-piperidine-1-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C28H37N7O4/c1-37-23-16-21-22(17-24(23)38-2)32-25(33-26(21)29)18-30-19-28(35-12-14-39-15-13-35)8-10-34(11-9-28)27(36)31-20-6-4-3-5-7-20/h3-7,16-17,30H,8-15,18-19H2,1-2H3,(H,31,36)(H2,29,32,33)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
OLFBSKZTAIACNP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
1.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
535.290703
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C28H37N7O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
535.63788
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=C2C(=C1)C(=NC(=N2)CNCC3(CCN(CC3)C(=O)NC4=CC=CC=C4)N5CCOCC5)N)OC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=C2C(=C1)C(=NC(=N2)CNCC3(CCN(CC3)C(=O)NC4=CC=CC=C4)N5CCOCC5)N)OC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
127
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
535.290703
39
0
0
0
0
0
0
0
1
26