51152111
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255
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6.3301
3.732
4.5981
5.4641
6.3301
4.5981
3.732
5.4641
5.4641
6.3301
5.4641
6.3301
4.5981
2.866
3.732
7.2241
5.4641
4.5981
7.2241
2
2.866
8.1301
8.1301
2
6.3301
7.1962
7.1962
5.135
4.0611
4.0611
2.866
4.269
7.2169
5.4641
4.9272
7.2169
1.4631
2.866
8.6659
8.6659
1.4631
6.3301
7.7331
7.7331
-0.56
2.94
-0.56
2.94
-1.56
-1.56
-2.06
0.94
-2.06
1.44
-0.06
2.44
1.44
-1.56
-3.06
0.9053
-3.06
2.44
2.9747
-2.06
-3.56
1.4192
2.4608
-3.06
-3.56
-2.06
-3.06
-1.25
-0.25
1.13
-0.94
-3.37
0.2854
3.56
-3.37
3.5946
-1.75
-4.18
1.1071
2.7729
-3.37
-4.18
-1.75
-3.37
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
582
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
4
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B30000000000000000000000000000000000000003C608100000000000081D000001E00100000000C28C19E043CC092C81000A8033577540082802031022008D8A13864D80860F2C09591942008609600C8C9871C88C08E00000000000200000000000000040000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-oxo-N-[phenyl(2-pyridyl)methyl]-1H-quinoline-4-carboxamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-oxo-N-[phenyl(2-pyridinyl)methyl]-1H-quinoline-4-carboxamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-oxo-N-[phenyl(pyridin-2-yl)methyl]-1H-quinoline-4-carboxamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-oxidanylidene-N-[phenyl(pyridin-2-yl)methyl]-1H-quinoline-4-carboxamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-keto-N-[phenyl(2-pyridyl)methyl]-1H-quinoline-4-carboxamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C22H17N3O2/c26-20-14-17(16-10-4-5-11-18(16)24-20)22(27)25-21(15-8-2-1-3-9-15)19-12-6-7-13-23-19/h1-14,21H,(H,24,26)(H,25,27)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
LYSGEYORFFOIJF-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.5
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
355.132077
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C22H17N3O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
355.38928
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)C(C2=CC=CC=N2)NC(=O)C3=CC(=O)NC4=CC=CC=C43
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)C(C2=CC=CC=N2)NC(=O)C3=CC(=O)NC4=CC=CC=C43
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
71.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
355.132077
27
1
0
1
0
0
0
0
1
4