Spiro(5H-dibenzo(a,d)cycloheptene-5,2'-(1',3')dioxolane), 4'-(4-((1-pyrrolidinyl)carbonylmethyl)piperazinyl)methyl-, dimaleate
PubChem CID
6445747
Structure
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
Component Compounds
Dates
- Create:2006-04-29
- Modify:2025-01-18
Chemical Structure Depiction
3D Conformer of Parent
(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)
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)
COBSVMDLHPYNEO-LVEZLNDCSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
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)
C36H41N3O11
Computed by PubChem 2.2 (PubChem release 2024.11.20)
40536-36-5
Property Name
Property Value
Reference
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)
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Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- ChemIDplusSpiro(5H-dibenzo(a,d)cycloheptene-5,2'-(1',3')dioxolane), 4'-(4-((1-pyrrolidinyl)carbonylmethyl)piperazinyl)methyl-, dimaleatehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0040536365ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- PubChem
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