69689695
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4
12.8603
12.8603
4
6.732
2.5
9.3301
8.4641
9.3301
5
4
5.5
5.866
5
3.5
5
4.134
5.866
3.5
7.5981
4.134
5.866
5
8.4641
2
2
10.1962
9.3301
10.1962
11.0901
11.0901
11.9962
11.9962
12.8564
12.8564
4.1077
3.4174
5.975
5.975
6.2646
5.4675
3.025
3.025
4.8923
5.5826
6.732
3.597
6.403
7.9966
7.1996
3.597
6.403
5
1.4631
1.69
2.5369
2.5369
1.69
1.4631
11.0829
11.0829
8.7932
9.8671
13.4764
12.854
12.2364
12.2364
12.854
13.4764
-3.232
0.7562
-1.2921
-1.5
0.2321
-2.366
0.7321
-0.7679
-2.268
0.2321
0.2321
-0.634
0.7321
-1.5
-0.634
1.232
1.732
1.732
-2.366
0.7321
2.732
2.732
3.232
0.2321
-3.232
-1.5
0.2321
-1.268
-0.7679
0.7667
-1.3026
0.2529
-0.7888
1.7562
-2.2921
0.8426
0.4441
-1.0325
-0.2354
1.207
1.207
-0.2354
-1.0325
-2.1106
-1.712
-0.3879
1.422
1.422
1.207
1.207
3.042
3.042
3.852
-2.922
-3.769
-3.542
-1.19
-0.9631
-1.81
1.3867
-1.9226
-2.578
-2.578
1.7586
2.3762
1.7538
-2.2897
-2.9121
-2.2945
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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
680
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
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000E0CC19F0633F6F7C81400A803266274008288292122A00998A03EEC988D6EA2C4F9DB94342A6EC61BCAE827B0D0D30FA0400102000240004080020400048000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]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)methylamino]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)methylamino]methyl]-N,N-dimethyl-4-phenyl-piperidine-1-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C26H34N6O3/c1-31(2)25(33)32-12-10-26(11-13-32,18-8-6-5-7-9-18)17-28-16-23-29-20-15-22(35-4)21(34-3)14-19(20)24(27)30-23/h5-9,14-15,28H,10-13,16-17H2,1-4H3,(H2,27,29,30)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
FDEISQGFFZCKKM-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.3
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)(CNCC2=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)(CNCC2=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
106
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
478.269239
35
0
0
0
0
0
0
0
1
13