5RA

5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile

Created:2015-11-16
Last modified:  2016-01-05

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count0
Bond Count72
Aromatic Bond Count12
2D diagram of 5RA

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Chemical Component Summary

Name5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile
Systematic Name (OpenEye OEToolkits)5-[(4-methyl-1,4-diazepan-1-yl)methyl]-2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzenecarbonitrile
FormulaC27 H37 N5
Molecular Weight431.616
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CN1CCCN(CC1)Cc2ccc(cc2)c3ccc(CN4CCCN(C)CC4)cc3C#N
SMILESOpenEye OEToolkits2.0.4CN1CCCN(CC1)Cc2ccc(cc2)c3ccc(cc3C#N)CN4CCCN(CC4)C
Canonical SMILESCACTVS3.385 CN1CCCN(CC1)Cc2ccc(cc2)c3ccc(CN4CCCN(C)CC4)cc3C#N
Canonical SMILESOpenEye OEToolkits2.0.4 CN1CCCN(CC1)Cc2ccc(cc2)c3ccc(cc3C#N)CN4CCCN(CC4)C
InChIInChI1.03 InChI=1S/C27H37N5/c1-29-11-3-13-31(17-15-29)21-23-5-8-25(9-6-23)27-10-7-24(19-26(27)20-28)22-32-14-4-12-30(2)16-18-32/h5-10,19H,3-4,11-18,21-22H2,1-2H3
InChIKeyInChI1.03 MJTWJYMXCDQAOT-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3763540
PubChem 78425823
ChEMBL CHEMBL3763540