4P7

(3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine

Created:2015-04-30
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count33
Chiral Atom Count0
Bond Count35
Aromatic Bond Count11
2D diagram of 4P7

Chemical Component Summary

Name(3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine
Synonyms3-pyrrolylmethylene anabaseine
Systematic Name (OpenEye OEToolkits)3-[(5E)-5-(1H-pyrrol-3-ylmethylidene)-3,4-dihydro-2H-pyridin-6-yl]pyridine
FormulaC15 H15 N3
Molecular Weight237.3
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1cc(cnc1)C=3\C(=C\c2ccnc2)CCCN=3
SMILESCACTVS3.385C1CN=C(C(C1)=Cc2c[nH]cc2)c3cccnc3
SMILESOpenEye OEToolkits1.9.2c1cc(cnc1)C2=NCCCC2=Cc3cc[nH]c3
Canonical SMILESCACTVS3.385 C1CN=C(\C(C1)=C\c2c[nH]cc2)c3cccnc3
Canonical SMILESOpenEye OEToolkits1.9.2 c1cc(cnc1)C\2=NCCC/C2=C\c3cc[nH]c3
InChIInChI1.03 InChI=1S/C15H15N3/c1-4-14(11-16-6-1)15-13(3-2-7-18-15)9-12-5-8-17-10-12/h1,4-6,8-11,17H,2-3,7H2/b13-9+
InChIKeyInChI1.03 LCDAAPCYCXHGRV-UKTHLTGXSA-N

Related Resource References

Resource NameReference
PubChem 135567022
ChEMBL CHEMBL507147