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Benzo(b)pyrrolo(3,2,1-jk)(1,4)benzodiazepine, 1,2,6,7-tetrahydro-7-((dimethylamino)acetyl)-6-(2-phenylethyl)-, ethanedioate (1:1)

PubChem CID
3058833
Structure
Benzo(b)pyrrolo(3,2,1-jk)(1,4)benzodiazepine, 1,2,6,7-tetrahydro-7-((dimethylamino)acetyl)-6-(2-phenylethyl)-, ethanedioate (1:1)_small.png
Benzo(b)pyrrolo(3,2,1-jk)(1,4)benzodiazepine, 1,2,6,7-tetrahydro-7-((dimethylamino)acetyl)-6-(2-phenylethyl)-, ethanedioate (1:1)_3D_Structure.png
Molecular Formula
Synonyms
  • 75643-16-2
  • Benzo(b)pyrrolo(3,2,1-jk)(1,4)benzodiazepine, 1,2,6,7-tetrahydro-7-((dimethylamino)acetyl)-6-(2-phenylethyl)-, ethanedioate (1:1)
  • CHEMBL28460
  • DTXSID80997080
  • Oxalic acid--2-(dimethylamino)-1-[6-(2-phenylethyl)-1,2-dihydroindolo[1,7-ab][1,5]benzodiazepin-7(6H)-yl]ethan-1-one (1/1)
Molecular Weight
501.6 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Parent Compound
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzo(b)pyrrolo(3,2,1-jk)(1,4)benzodiazepine, 1,2,6,7-tetrahydro-7-((dimethylamino)acetyl)-6-(2-phenylethyl)-, ethanedioate (1:1).png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(dimethylamino)-1-[9-(2-phenylethyl)-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl]ethanone;oxalic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C27H29N3O.C2H2O4/c1-28(2)19-26(31)30-23(16-15-20-9-4-3-5-10-20)22-12-8-11-21-17-18-29(27(21)22)24-13-6-7-14-25(24)30;3-1(4)2(5)6/h3-14,23H,15-19H2,1-2H3;(H,3,4)(H,5,6)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

JALHEKCYLOVNBA-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CN(C)CC(=O)N1C(C2=CC=CC3=C2N(CC3)C4=CC=CC=C41)CCC5=CC=CC=C5.C(=O)(C(=O)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C29H31N3O5
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

75643-16-2

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance ID

2.3.4 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
501.6 g/mol
Reference
Computed by PubChem 2.2 (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
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
501.22637110 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
501.22637110 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
101 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
37
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
687
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Chemical Vendors

6 Toxicity

6.1 Toxicological Information

6.1.1 Acute Effects

7 Literature

7.1 Consolidated References

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 ChemIDplus

9.2 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. 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
  2. ChemIDplus
    Benzo(b)pyrrolo(3,2,1-jk)(1,4)benzodiazepine, 1,2,6,7-tetrahydro-7-((dimethylamino)acetyl)-6-(2-phenylethyl)-, ethanedioate (1:1)
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0075643162
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA DSSTox
    Oxalic acid--2-(dimethylamino)-1-[6-(2-phenylethyl)-1,2-dihydroindolo[1,7-ab][1,5]benzodiazepin-7(6H)-yl]ethan-1-one (1/1)
    https://comptox.epa.gov/dashboard/DTXSID80997080
  4. Wikidata
    Oxalic acid--2-(dimethylamino)-1-[6-(2-phenylethyl)-1,2-dihydroindolo[1,7-ab][1,5]benzodiazepin-7(6H)-yl]ethan-1-one (1/1)
    https://www.wikidata.org/wiki/Q82989050
  5. PubChem
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS