69950790
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4.866
13.7263
13.7263
4.866
7.5981
3.366
10.1962
9.3301
10.1962
5.866
4.866
6.366
5.866
4.366
6.732
5.866
4.366
5
6.732
8.4641
2.866
5
6.732
5.866
9.3301
2.366
2
3.732
11.0622
10.1962
11.0622
11.9561
11.9561
12.8622
12.8622
13.7224
13.7224
4.9737
4.2834
6.841
6.841
3.8911
3.8911
5.7584
6.4486
7.1306
6.3335
7.5981
4.4631
7.269
8.8626
8.0656
3.056
4.4631
7.269
5.866
3.422
4.269
4.042
2.31
1.4631
1.69
1.8291
2.056
2.903
11.949
11.949
9.6592
10.7331
14.3424
13.72
13.1024
13.1024
13.72
14.3424
-2.799
1.1892
-0.8591
-1.067
0.6651
-1.933
1.1651
-0.3349
-1.8349
0.6651
0.6651
-0.201
-1.067
-0.201
1.1651
1.6651
-1.933
2.1651
2.1651
1.1651
-2.799
3.1651
3.1651
3.6651
0.6651
-3.6651
-2.299
-3.299
0.6651
-0.8349
-0.3349
1.1997
-0.8696
0.6859
-0.3558
2.1892
-1.8591
1.2756
0.8771
-0.5995
0.1976
0.1976
-0.5995
-1.6776
-1.279
1.64
1.64
0.0451
1.8551
1.8551
1.64
1.64
-1.3961
3.4751
3.4751
4.2851
-3.836
-3.609
-2.7621
-1.7621
-1.989
-2.836
-3.3551
-4.202
-3.9751
1.8197
-1.4896
-2.1449
-2.1449
2.1916
2.8092
2.1868
-1.8567
-2.4791
-1.8615
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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
732
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
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
00000371F07BB0000000000000000000000000000000000000003C7881000000000000B1F400001E00100000000E8CC19F0633F6F7C81400A803266274008288292122A00998A03EEC988D6EA2C4F9DB94342A6ED61BCAE827B0D0D30FA0400102000240004080020400048000000000000000
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-tert-butyl-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-tert-butyl-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-tert-butyl-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-tert-butyl-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-tert-butyl-4-phenyl-piperidine-1-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C28H38N6O3/c1-27(2,3)33-26(35)34-13-11-28(12-14-34,19-9-7-6-8-10-19)18-30-17-24-31-21-16-23(37-5)22(36-4)15-20(21)25(29)32-24/h6-10,15-16,30H,11-14,17-18H2,1-5H3,(H,33,35)(H2,29,31,32)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
BUUGURMGBFCYSE-UHFFFAOYSA-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
506.300539
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C28H38N6O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
506.63972
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)(C)NC(=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
CC(C)(C)NC(=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
115
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
506.300539
37
0
0
0
0
0
0
0
1
26