53382822
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255
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7.1962
6.3301
4.5981
4.5981
2.866
2
4.5981
5.4641
3.732
4.5981
3.732
5.4641
4.5981
3.732
5.4641
6.3301
3.732
5.4641
4.5981
3.732
5.4641
3.732
5.4641
2.866
4.5981
4.5981
5.4641
8.0622
3.732
5.135
6.001
3.1951
6.001
3.1951
6.001
2.3291
2.866
3.1951
6.001
3.1951
6.001
3.9875
4.386
5.1541
6.001
5.7741
8.3722
8.5991
7.7522
4.042
3.1951
3.422
0.5
2
5
-1
-1
1.5
1
0.5
0.5
2
-0.5
-0.5
-2
2.5
2.5
1
-2.5
-2.5
-4
3.5
3.5
-3.5
-3.5
1
4
-5
-5.5
1
5.5
1.31
-0.81
2.19
2.19
-2.19
-2.19
-0.69
-1.62
3.81
3.81
-3.81
-3.81
-4.8923
-5.5826
-6.0369
-5.81
-4.9631
0.4631
1.31
1.5369
6.0369
5.81
4.9631
3
8
8
8
8
8
8
8
8
8
8
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8
7
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10
14
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25
0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.12.21
704
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.12.21
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.12.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.12.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.12.21
00000371E07B3000000000000000000000000000000000000000306080000000000000014000001E00100000000D0CC1980633CE83400400980624D64800A208002122000888010E6CC88CA632C4B19B84302864C01348E8EF98C8F08EA8000000000000005000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2011.12.21
methyl 6-amino-5-cyano-1-(4-ethylphenyl)-4-(4-methoxyphenyl)-4H-pyridine-3-carboxylate
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2011.12.21
6-amino-5-cyano-1-(4-ethylphenyl)-4-(4-methoxyphenyl)-4H-pyridine-3-carboxylic acid methyl ester
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2011.12.21
methyl 6-amino-5-cyano-1-(4-ethylphenyl)-4-(4-methoxyphenyl)-4H-pyridine-3-carboxylate
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2011.12.21
methyl 6-azanyl-5-cyano-1-(4-ethylphenyl)-4-(4-methoxyphenyl)-4H-pyridine-3-carboxylate
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2011.12.21
6-amino-5-cyano-1-(4-ethylphenyl)-4-(4-methoxyphenyl)-4H-pyridine-3-carboxylic acid methyl ester
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C23H23N3O3/c1-4-15-5-9-17(10-6-15)26-14-20(23(27)29-3)21(19(13-24)22(26)25)16-7-11-18(28-2)12-8-16/h5-12,14,21H,4,25H2,1-3H3
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
YZEDKQBYMAVVMJ-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.12.21
4.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
389.173942
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C23H23N3O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
389.44702
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
CCC1=CC=C(C=C1)N2C=C(C(C(=C2N)C#N)C3=CC=C(C=C3)OC)C(=O)OC
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2011.12.21
CCC1=CC=C(C=C1)N2C=C(C(C(=C2N)C#N)C3=CC=C(C=C3)OC)C(=O)OC
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.12.21
88.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
389.173942
29
1
0
1
0
0
0
0
1
2