470

(3aS,6aR)-5-[(4E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydropentalen-3a(1H)-amine

Created: 2010-11-16
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count2
Bond Count67
Aromatic Bond Count12
2D diagram of 470
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Chemical Component Summary

Name(3aS,6aR)-5-[(4E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydropentalen-3a(1H)-amine
Systematic Name (OpenEye OEToolkits)(3aS,6aR)-5-[(E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine
FormulaC28 H35 N
Molecular Weight385.584
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01N(c1ccccc1)C23C(=C(/C(=C/CCC)CCC)CC3CCC2)c4ccccc4
SMILESCACTVS3.370CCCC=C(CCC)C1=C(c2ccccc2)[C]3(CCC[CH]3C1)Nc4ccccc4
SMILESOpenEye OEToolkits1.7.0CCCC=C(CCC)C1=C(C2(CCCC2C1)Nc3ccccc3)c4ccccc4
Canonical SMILESCACTVS3.370 CCC\C=C(/CCC)C1=C(c2ccccc2)[C@@]3(CCC[C@@H]3C1)Nc4ccccc4
Canonical SMILESOpenEye OEToolkits1.7.0 CCC/C=C(\CCC)/C1=C([C@@]2(CCC[C@@H]2C1)Nc3ccccc3)c4ccccc4
InChIInChI1.03 InChI=1S/C28H35N/c1-3-5-14-22(13-4-2)26-21-24-17-12-20-28(24,29-25-18-10-7-11-19-25)27(26)23-15-8-6-9-16-23/h6-11,14-16,18-19,24,29H,3-5,12-13,17,20-21H2,1-2H3/b22-14+/t24-,28+/m1/s1
InChIKeyInChI1.03 WRZLRWJDJPFDGG-KTNSFKJWSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL385911
PubChem 10883540
ChEMBL CHEMBL385911