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IMPPAT Phytochemical information:
4-(P-Methoxyphenyl)-2-(4-phenyl-2-pyridyl)-6-(2-pyridyl)-pyridine
Summary
Physicochemical
Drug-likeness
ADMET
Descriptors
Summary
IMPPAT Phytochemical identifier:
IMPHY015394
Phytochemical name:
4-(P-Methoxyphenyl)-2-(4-phenyl-2-pyridyl)-6-(2-pyridyl)-pyridine
Synonymous chemical names:
4-(-p-methoxyphenyl)-2-(4-phenyl-2-pyridyl)-6-(2-pyridyl)-pyridine
External chemical identifiers:
CID:634455
Chemical structure information
SMILES:
COc1ccc(cc1)c1cc(nc(c1)c1ccccn1)c1nccc(c1)c1ccccc1
InChI:
InChI=1S/C28H21N3O/c1-32-24-12-10-21(11-13-24)23-18-27(25-9-5-6-15-29-25)31-28(19-23)26-17-22(14-16-30-26)20-7-3-2-4-8-20/h2-19H,1H3
InChIKey:
MBFTWTMHKSEWMJ-UHFFFAOYSA-N
DeepSMILES:
COcccccc6))cccncc6)cccccn6))))))))cncccc6)cccccc6
Functional groups:
cOC, cnc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc(-c2ccnc(-c3cc(-c4ccccc4)cc(-c4ccccn4)n3)c2)cc1
Scaffold Graph/Node level:
C1CCC(C2CCNC(C3CC(C4CCCCC4)CC(C4CCCCN4)N3)C2)CC1
Scaffold Graph level:
C1CCC(C2CCCC(C3CC(C4CCCCC4)CC(C4CCCCC4)C3)C2)CC1
Chemical classification
ClassyFire Kingdom:
Organic compounds
ClassyFire Superclass:
Organoheterocyclic compounds
ClassyFire Class:
Pyridines and derivatives
ClassyFire Subclass:
Bipyridines and oligopyridines
NP Classifier Biosynthetic pathway:
Alkaloids
NP Classifier Superclass:
Nicotinic acid alkaloids
NP Classifier Class:
Pyridine alkaloids
NP-Likeness score:
-0.529
Chemical structure download
2D:
2D MOL
2D MOL2
2D SDF
3D:
3D MOL
3D MOL2
3D SDF
3D PDB
3D PDBQT
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