An official website of the United States government

N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-(naphthalen-1-yl)ethyl]piperidine-4-carboxamide (I-4)

PubChem CID
46178558
Structure
N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-(naphthalen-1-yl)ethyl]piperidine-4-carboxamide (I-4)_small.png
N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-(naphthalen-1-yl)ethyl]piperidine-4-carboxamide (I-4)_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL1172193
  • CHEBI:149788
  • BDBM154574
  • N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-(naphthalen-1-yl)ethyl]piperidine-4-carboxamide (I-4)
Molecular Weight
416.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2010-07-06
  • Modify:
    2025-01-18
Description
N-(1,3-Benzodioxol-5-ylmethyl)-1-[(1S)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide is a member of naphthalenes. It has a role as an anticoronaviral agent.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-(naphthalen-1-yl)ethyl]piperidine-4-carboxamide (I-4).png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C26H28N2O3/c1-18(22-8-4-6-20-5-2-3-7-23(20)22)28-13-11-21(12-14-28)26(29)27-16-19-9-10-24-25(15-19)31-17-30-24/h2-10,15,18,21H,11-14,16-17H2,1H3,(H,27,29)/t18-/m0/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

IVXBCFLWMPMSAP-SFHVURJKSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C[C@@H](C1=CC=CC2=CC=CC=C21)N3CCC(CC3)C(=O)NCC4=CC5=C(C=C4)OCO5
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C26H28N2O3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 ChEMBL ID

2.3.3 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
416.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
4.5
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
416.20999276 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
416.20999276 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
50.8 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
605
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.05.05)

5 Literature

5.1 Consolidated References

5.2 Chemical Co-Occurrences in Literature

5.3 Chemical-Gene Co-Occurrences in Literature

5.4 Chemical-Disease Co-Occurrences in Literature

6 Interactions and Pathways

6.1 Chemical-Target Interactions

7 Biological Test Results

7.1 BioAssay Results

8 Classification

8.1 ChEBI Ontology

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. BindingDB
    LICENSE
    All data curated by BindingDB staff are provided under the Creative Commons Attribution 3.0 License (https://creativecommons.org/licenses/by/3.0/us/).
    https://www.bindingdb.org/rwd/bind/info.jsp
    N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(1S)-1-(naphthalen-1-yl)ethyl]piperidine-4-carboxamide (I-4)
    https://www.bindingdb.org/rwd/bind/chemsearch/marvin/MolStructure.jsp?monomerid=154574
  2. ChEBI
    N-(1,3-Benzodioxol-5-ylmethyl)-1-[(1S)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:149788
  3. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  4. Wikidata
    N-(1,3-Benzodioxol-5-ylmethyl)-1-[(1S)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide
    https://www.wikidata.org/wiki/Q106041241
  5. PubChem
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS