C4I

(3~{S})-1-[[4-(naphthalen-1-ylcarbamoyl)phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide

Created: 2021-12-14
Last modified:  2022-12-21

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Chemical Details

Formal Charge0
Atom Count90
Chiral Atom Count1
Bond Count96
Aromatic Bond Count28
2D diagram of C4I
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Chemical Component Summary

Name(3~{S})-1-[[4-(naphthalen-1-ylcarbamoyl)phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide
Systematic Name (OpenEye OEToolkits)(3~{S})-1-[[4-(naphthalen-1-ylcarbamoyl)phenyl]methyl]-~{N}-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]piperidine-3-carboxamide
FormulaC40 H43 N5 O2
Molecular Weight625.802
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385O=C(NCCCNc1c2CCCCc2nc3ccccc13)[CH]4CCCN(C4)Cc5ccc(cc5)C(=O)Nc6cccc7ccccc67
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cccc2NC(=O)c3ccc(cc3)CN4CCCC(C4)C(=O)NCCCNc5c6ccccc6nc7c5CCCC7
Canonical SMILESCACTVS3.385 O=C(NCCCNc1c2CCCCc2nc3ccccc13)[C@H]4CCCN(C4)Cc5ccc(cc5)C(=O)Nc6cccc7ccccc67
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc2c(c1)cccc2NC(=O)c3ccc(cc3)CN4CCC[C@@H](C4)C(=O)NCCCNc5c6ccccc6nc7c5CCCC7
InChIInChI1.06 InChI=1S/C40H43N5O2/c46-39(42-24-9-23-41-38-33-14-3-5-16-36(33)43-37-17-6-4-15-34(37)38)31-12-8-25-45(27-31)26-28-19-21-30(22-20-28)40(47)44-35-18-7-11-29-10-1-2-13-32(29)35/h1-3,5,7,10-11,13-14,16,18-22,31H,4,6,8-9,12,15,17,23-27H2,(H,41,43)(H,42,46)(H,44,47)/t31-/m0/s1
InChIKeyInChI1.06 YUEGXFMZPDSPEB-HKBQPEDESA-N

Related Resource References

Resource NameReference
PubChem 166174527