3576239
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8.0785
4.5981
3.732
2.866
6.3301
4.5981
8.9962
8.0901
8.9962
7.1962
9.9962
9.4928
7.1962
8.0901
6.3301
5.4641
5.4641
6.3301
4.5981
3.732
5.4641
7.1962
2.866
3.732
5.4641
7.1962
2
6.3301
7.6855
8.4837
9.607
9.2052
8.9547
9.8008
10.0309
9.9938
10.6161
9.9985
6.3301
3.732
5.135
4.9272
7.7331
2.4675
3.2646
4.3426
3.9441
4.9272
7.7331
2.31
1.4631
1.69
6.3301
2.866
1.7246
-1.31
0.19
3.69
-1.31
1.69
-0.8308
-1.3447
0.2108
-0.81
-0.8347
-1.6988
0.19
0.7247
0.69
0.19
-0.81
-2.31
0.69
2.19
-2.81
-2.81
1.69
3.19
-3.81
-3.81
2.19
-4.31
-1.8144
-1.8237
0.1047
0.7945
-2.0067
-2.2369
-1.3908
-1.4547
-0.8371
-0.2147
1.31
1.34
2
-2.5
-2.5
1.215
1.215
3.0823
3.7726
-4.12
-4.12
2.7269
2.5
1.6531
-4.93
4.31
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
729
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
2
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B3800000000000000000000000000000000000000304080000000000000810000001E00100800000E2CE1900632C083C002008802A55250008200002102000888810864C80A303AC8D191846008649600D8C9C71881000F00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[1-(hydroxymethyl)propyl]-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-(1-hydroxybutan-2-yl)-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-(1-hydroxybutan-2-yl)-7,7-dimethyl-2,5-dioxo-1-phenyl-6,8-dihydroquinoline-3-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
7,7-dimethyl-N-(1-oxidanylbutan-2-yl)-2,5-bis(oxidanylidene)-1-phenyl-6,8-dihydroquinoline-3-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
2,5-diketo-7,7-dimethyl-N-(1-methylolpropyl)-1-phenyl-6,8-dihydroquinoline-3-carboxamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C22H26N2O4/c1-4-14(13-25)23-20(27)17-10-16-18(11-22(2,3)12-19(16)26)24(21(17)28)15-8-6-5-7-9-15/h5-10,14,25H,4,11-13H2,1-3H3,(H,23,27)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
BOXBJDPCAVDYEU-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
2.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
382.189257
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C22H26N2O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
382.45284
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCC(CO)NC(=O)C1=CC2=C(CC(CC2=O)(C)C)N(C1=O)C3=CC=CC=C3
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCC(CO)NC(=O)C1=CC2=C(CC(CC2=O)(C)C)N(C1=O)C3=CC=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
86.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
382.189257
28
1
0
1
0
0
0
0
1
20