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Spiro(5H-dibenzo(a,d)cycloheptene-5,2'-(1',3')dioxolane), 4'-(4-((1-pyrrolidinyl)carbonylmethyl)piperazinyl)methyl-, dimaleate

PubChem CID
6445747
Structure
Spiro(5H-dibenzo(a,d)cycloheptene-5,2'-(1',3')dioxolane), 4'-(4-((1-pyrrolidinyl)carbonylmethyl)piperazinyl)methyl-, dimaleate_small.png
Spiro(5H-dibenzo(a,d)cycloheptene-5,2'-(1',3')dioxolane), 4'-(4-((1-pyrrolidinyl)carbonylmethyl)piperazinyl)methyl-, dimaleate_3D_Structure.png
Molecular Formula
Synonyms
  • 40536-36-5
  • Spiro(5H-dibenzo(a,d)cycloheptene-5,2'-(1',3')dioxolane), 4'-(4-((1-pyrrolidinyl)carbonylmethyl)piperazinyl)methyl-, dimaleate
Molecular Weight
691.7 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Parent Compound
Dates
  • Create:
    2006-04-29
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Spiro(5H-dibenzo(a,d)cycloheptene-5,2'-(1',3')dioxolane), 4'-(4-((1-pyrrolidinyl)carbonylmethyl)piperazinyl)methyl-, dimaleate.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(E)-but-2-enedioic acid;1-pyrrolidin-1-yl-2-[4-(spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-ylmethyl)piperazin-1-yl]ethanone
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C28H33N3O3.2C4H4O4/c32-27(31-13-5-6-14-31)20-30-17-15-29(16-18-30)19-24-21-33-28(34-24)25-9-3-1-7-22(25)11-12-23-8-2-4-10-26(23)28;2*5-3(6)1-2-4(7)8/h1-4,7-12,24H,5-6,13-21H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

COBSVMDLHPYNEO-LVEZLNDCSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C1CN(CC1)C(=O)CN2CCN(CC2)CC3OC4(OC3)C5=CC=CC=C5C=CC6=CC=CC=C46.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C36H41N3O11
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

40536-36-5

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
691.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
691.27410913 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
691.27410913 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
194 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
50
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
836
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
2
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
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

5 Toxicity

5.1 Toxicological Information

5.1.1 Acute Effects

6 Literature

6.1 Consolidated References

7 Classification

7.1 ChemIDplus

8 Information Sources

  1. ChemIDplus
    Spiro(5H-dibenzo(a,d)cycloheptene-5,2'-(1',3')dioxolane), 4'-(4-((1-pyrrolidinyl)carbonylmethyl)piperazinyl)methyl-, dimaleate
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0040536365
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  2. PubChem
CONTENTS