1885295
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7.7674
6.1211
6.4783
4.666
4.666
8.0619
5.5321
6.4783
7.0619
5.5321
6.7889
9.3673
9.0566
7.7674
8.0781
6.7889
3.8
3.8
10.3458
8.6994
8.0781
8.4353
2.9061
2.9061
9.7245
9.0566
9.4138
2
2
10.703
6.1751
6.7684
9.5599
9.0772
9.6704
8.0575
7.4643
10.4736
10.9525
10.2179
9.1609
8.2854
8.238
8.3719
8.3719
7.664
8.2427
2.9132
2.9132
9.2492
9.8279
1.4643
1.4643
10.5751
11.3096
10.8308
1.1141
1.6521
-1.6521
-1.8474
0.1526
-0.8474
-1.3474
-0.0427
-0.8474
-0.3474
-2.6027
3.2213
2.2708
-2.8089
2.0646
0.9078
-1.3474
-0.3474
3.4275
3.9656
-3.7594
-2.0646
-1.8821
0.1872
-3.2213
-3.9656
-2.2708
-1.3682
-0.3266
-3.4275
-2.69
-3.2223
3.8106
1.6511
2.1834
2.6842
2.1519
2.8209
3.5554
4.0342
4.3797
4.4271
3.5516
-0.3105
-1.3844
-4.2209
-1.4753
-2.502
0.8072
-4.5549
-1.8093
-1.6803
-0.0145
-4.0342
-3.5554
-2.8209
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
578
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07BB0000000000000000000000000000001600000003C6080000000000058B1FE00001E00100000000D08E19F0633F8BF4C1400A80326F26C0082802D2512A009D821387CD8886EFAC0FDD99635886EC003C8E9673480000E40000000000000208000000000000040000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
isopentyl 2-amino-1-(p-tolylmethyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-amino-1-[(4-methylphenyl)methyl]-3-pyrrolo[3,2-b]quinoxalinecarboxylic acid 3-methylbutyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-methylbutyl 2-amino-1-[(4-methylphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
3-methylbutyl 2-azanyl-1-[(4-methylphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
2-amino-1-(4-methylbenzyl)pyrrolo[3,2-b]quinoxaline-3-carboxylic acid isoamyl ester
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C24H26N4O2/c1-15(2)12-13-30-24(29)20-21-23(27-19-7-5-4-6-18(19)26-21)28(22(20)25)14-17-10-8-16(3)9-11-17/h4-11,15H,12-14,25H2,1-3H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
ZBONKDQRGMLYJA-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
5.1
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
402.205576
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C24H26N4O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
402.48884
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=C(C=C1)CN2C(=C(C3=NC4=CC=CC=C4N=C32)C(=O)OCCC(C)C)N
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CC1=CC=C(C=C1)CN2C(=C(C3=NC4=CC=CC=C4N=C32)C(=O)OCCC(C)C)N
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
83
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
402.205576
30
0
0
0
0
0
0
0
1
4