69689726
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13.4942
13.4942
5.5
8.232
9.9641
9.0981
9.9641
6.5
5.5
7
5
6.5
7.366
6.5
5
7.366
5.634
4
8.232
9.0981
7.366
5.634
6.5
3.5
3.5
2.5
4
2.5
10.8301
9.9641
2
10.8301
11.7241
11.7241
12.6301
12.6301
13.4904
13.4904
4.9174
5.6077
7.475
7.475
7.0826
6.3923
4.525
4.525
6.9675
7.7646
5.5826
4.8923
7.903
5.097
8.852
8.232
7.612
7.903
5.097
6.5
3.81
2.19
4.5369
4.31
3.4631
2.19
1.38
11.7169
11.7169
9.4272
10.501
14.1104
13.488
12.8704
12.8704
13.488
14.1104
-0.4859
-2.5342
1.222
-0.5101
-0.5101
-2.0101
-3.5101
-0.5101
-0.5101
0.356
0.356
1.222
-1.0101
-1.5101
2.088
-2.0101
-2.0101
2.088
0.4899
-1.0101
-3.0101
-3.0101
-3.5101
2.954
1.222
2.954
3.8201
1.222
-1.0101
-2.5101
2.088
-2.0101
-0.4754
-2.5447
-0.9892
-2.0309
0.5141
-3.5342
-0.7221
-1.1206
-0.0426
0.7545
1.434
1.8326
0.7545
-0.0426
-1.485
-1.485
2.3001
2.6986
-1.7001
-1.7001
0.4899
1.1099
0.4899
-3.3201
-3.3201
-4.1301
0.6851
3.491
3.5101
4.357
4.1301
0.6851
2.088
0.1446
-3.1647
-3.8201
-3.8201
0.5165
1.1341
0.5117
-3.5318
-4.1542
-3.5366
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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
725
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
8
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB0000000000000000000000000000000000000003C78C1020000000000B1F400001E00100000000E0CC19E0633F6F7481400A003266264008288292122A00998203EEC988D2EA2C4F9DB84342A6EC01BCAE827B0D0D30FA0400102001240004080020400248000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
6,7-dimethoxy-N2-methyl-N2-[[1-(o-tolylmethyl)-4-phenyl-4-piperidyl]methyl]quinazoline-2,4-diamine
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
6,7-dimethoxy-N2-methyl-N2-[[1-[(2-methylphenyl)methyl]-4-phenyl-4-piperidinyl]methyl]quinazoline-2,4-diamine
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
6,7-dimethoxy-2-N-methyl-2-N-[[1-[(2-methylphenyl)methyl]-4-phenylpiperidin-4-yl]methyl]quinazoline-2,4-diamine
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
6,7-dimethoxy-N2-methyl-N2-[[1-[(2-methylphenyl)methyl]-4-phenyl-piperidin-4-yl]methyl]quinazoline-2,4-diamine
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-[[1-(2-methylbenzyl)-4-phenyl-4-piperidyl]methyl]amine
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C31H37N5O2/c1-22-10-8-9-11-23(22)20-36-16-14-31(15-17-36,24-12-6-5-7-13-24)21-35(2)30-33-26-19-28(38-4)27(37-3)18-25(26)29(32)34-30/h5-13,18-19H,14-17,20-21H2,1-4H3,(H2,32,33,34)
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
ITSJQFHSANQKTQ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
5.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
511.294725
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C31H37N5O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
511.65778
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC=CC=C1CN2CCC(CC2)(CN(C)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC)C5=CC=CC=C5
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC=CC=C1CN2CCC(CC2)(CN(C)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC)C5=CC=CC=C5
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
76.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
511.294725
38
0
0
0
0
0
0
0
1
3