69689696
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4
11.9942
11.9942
4
6.732
2.5
8.4641
7.5981
8.4641
5
4
5.5
5.866
3.5
5
5
4.134
5.866
3.5
6.732
7.5981
4.134
5.866
5
2
2
9.3301
8.4641
9.3301
10.2241
10.2241
11.1301
11.1301
11.9904
11.9904
5.975
5.975
3.4174
4.1077
5.4675
6.2646
5.5826
4.8923
3.025
3.025
3.597
6.403
7.352
6.732
6.112
3.597
6.403
5
2.5369
1.69
1.4631
1.4631
1.69
2.5369
10.2169
10.2169
7.9272
9.001
12.6104
11.988
11.3704
11.3704
11.988
12.6104
3.387
-0.0529
-2.1012
1.655
-0.0771
2.521
-0.0771
-1.577
-3.077
-0.0771
-0.0771
0.789
-0.5771
0.789
1.655
-1.077
-1.577
-1.577
2.521
0.9229
-0.5771
-2.577
-2.577
-3.077
3.387
1.655
-0.5771
-2.077
-1.577
-0.0424
-2.1117
-0.5562
-1.5979
0.9471
-3.1012
0.3904
1.1875
-0.2891
-0.6876
-1.052
-1.052
1.867
2.2656
1.1875
0.3904
-1.267
-1.267
0.9229
1.543
0.9229
-2.887
-2.887
-3.697
3.697
3.924
3.077
1.965
1.1181
1.345
0.5776
-2.7317
-3.387
-3.387
0.9495
1.5671
0.9447
-3.0988
-3.7212
-3.1036
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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
695
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
1
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
00000371F07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000E0CC19E0633F6F7481400A803266274008288292122A00998203EEC988D2EA2C4F9DB84342A6EC61BCAE827B0D0D30FA0400102000240004080020400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]methyl]-N,N-dimethyl-4-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]-N,N-dimethyl-4-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]-N,N-dimethyl-4-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)-methyl-amino]methyl]-N,N-dimethyl-4-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)-methyl-amino]methyl]-N,N-dimethyl-4-phenyl-piperidine-1-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C26H34N6O3/c1-30(2)25(33)32-13-11-26(12-14-32,18-9-7-6-8-10-18)17-31(3)24-28-20-16-22(35-5)21(34-4)15-19(20)23(27)29-24/h6-10,15-16H,11-14,17H2,1-5H3,(H2,27,28,29)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
XKKASXKINOGWDQ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
478.269239
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C26H34N6O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
478.58656
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CN(C)C(=O)N1CCC(CC1)(CN(C)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4=CC=CC=C4
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CN(C)C(=O)N1CCC(CC1)(CN(C)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4=CC=CC=C4
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
97
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
478.269239
35
0
0
0
0
0
0
0
1
3