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JX7WH7Zle5

PubChem CID
146322302
Structure
JX7WH7Zle5_small.png
JX7WH7Zle5_3D_Structure.png
Molecular Formula
Synonyms
  • JX7WH7ZLE5
  • SCHEMBL21651841
  • 1,4-Butanediamine, N1-[[1-(1H-benzimidazol-2-ylmethyl)-1H-benzimidazol-2-yl]methyl]-N1-[(8S)-5,6,7,8-tetrahydro-8-quinolinyl]-
  • 2409847-43-2
  • N1-[[1-(1H-Benzimidazol-2-ylmethyl)-1H-benzimidazol-2-yl]methyl]-N1-[(8S)-5,6,7,8-tetrahydro-8-quinolinyl]-1,4-butanediamine
Molecular Weight
479.6 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2020-06-27
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
JX7WH7Zle5.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N'-[[1-(1H-benzimidazol-2-ylmethyl)benzimidazol-2-yl]methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C29H33N7/c30-16-5-6-18-35(26-15-7-9-21-10-8-17-31-29(21)26)20-28-34-24-13-3-4-14-25(24)36(28)19-27-32-22-11-1-2-12-23(22)33-27/h1-4,8,10-14,17,26H,5-7,9,15-16,18-20,30H2,(H,32,33)/t26-/m0/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

QPPMVBFZIURBHN-SANMLTNESA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C1C[C@@H](C2=C(C1)C=CC=N2)N(CCCCN)CC3=NC4=CC=CC=C4N3CC5=NC6=CC=CC=C6N5
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C29H33N7
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

2409847-43-2

2.3.2 UNII

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
479.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.5
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
479.27974408 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
479.27974408 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
88.7Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
36
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
691
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 2019.06.18)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

5.2 WIPO PATENTSCOPE

5.3 Chemical Co-Occurrences in Patents

5.4 Chemical-Disease Co-Occurrences in Patents

5.5 Chemical-Gene Co-Occurrences in Patents

6 Information Sources

  1. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
    N<SUP>1</SUP>-[[1-(1H-Benzimidazol-2-ylmethyl)-1H-benzimidazol-2-yl]methyl]-N<SUP>1</SUP>-[(8S)-5,6,7,8-tetrahydro-8-quinolinyl]-1,4-butanediamine
    https://gsrs.ncats.nih.gov/ginas/app/beta/substances/JX7WH7ZLE5
  2. PubChem
  3. PATENTSCOPE (WIPO)
  4. NCBI
CONTENTS