69688821
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2
15.3603
15.3603
6.5
9.232
6.5
5
11.8301
10.9641
11.8301
7.5
6.5
8
8.366
6
7.5
7.5
8.366
6.634
6
10.0981
8.366
6.634
7.5
10.9641
4.5
12.6962
11.8301
12.6962
3.5
5
13.5901
13.5901
3
4.5
14.4962
14.4962
3.5
15.3564
15.3564
8.475
8.475
6.6077
5.9174
8.7646
7.9675
7.3923
8.0826
5.525
5.525
9.232
8.903
6.097
10.4966
9.6996
8.903
6.097
7.5
7.12
6.19
3.19
5.62
13.5829
13.5829
4.81
11.2932
12.3671
3.19
15.9764
15.354
14.7364
14.7364
15.354
15.9764
-3.232
1.6222
-0.4261
-0.634
1.0981
-2.366
-1.5
1.5981
0.0981
-1.4019
1.0981
1.0981
0.2321
1.5981
0.2321
-0.634
2.0981
2.5981
2.5981
-1.5
1.5981
3.5981
3.5981
4.0981
1.0981
-2.366
1.0981
-0.4019
0.0981
-2.366
-3.232
1.6327
-0.4366
-3.232
-4.0981
1.1189
0.0773
-4.0981
2.6222
-1.4261
-0.1665
0.6306
1.7087
1.3101
2.073
2.073
-1.2446
-0.846
0.6306
-0.1665
0.4781
2.2881
2.2881
2.073
2.073
3.9081
3.9081
4.7181
-2.366
-2.903
-1.8291
-3.232
2.2527
-1.0565
-4.635
-1.7119
-1.7119
-4.635
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
820
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
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB0000400000000000000000000000000000000003C78C1020000000000B1F400001E02100000000E0EC19F2633F6F7C81400A003266264008288292127A00998A03EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0D30FA0400102020240004080020404048000000000000000
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'-(3-chlorophenyl)-4-phenyl-piperidine-1-carboxamidine
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'-(3-chlorophenyl)-4-phenyl-1-piperidinecarboximidamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]methyl]-N'-(3-chlorophenyl)-4-phenylpiperidine-1-carboximidamide
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'-(3-chlorophenyl)-4-phenyl-piperidine-1-carboximidamide
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'-(3-chlorophenyl)-4-phenyl-piperidine-1-carboxamidine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C30H34ClN7O2/c1-39-25-16-23-24(17-26(25)40-2)36-27(37-28(23)32)18-34-19-30(20-7-4-3-5-8-20)11-13-38(14-12-30)29(33)35-22-10-6-9-21(31)15-22/h3-10,15-17,34H,11-14,18-19H2,1-2H3,(H2,33,35)(H2,32,36,37)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
DVIOMWACZCHECO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
559.246251
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C30H34ClN7O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
560.08966
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
COC1=C(C=C2C(=C1)C(=NC(=N2)CNCC3(CCN(CC3)C(=NC4=CC(=CC=C4)Cl)N)C5=CC=CC=C5)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(=NC4=CC(=CC=C4)Cl)N)C5=CC=CC=C5)N)OC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
124
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
559.246251
40
0
0
0
0
0
0
0
1
26