Benzonitrile, 4-amino-3-(2-((1-ethyl-2-pyrrolidinyl)methyl)-2,3-dihydro-3-oxo-1H-isoindol-1-yl)-, (E)-2-butenedioate, hydrate (3:3:4)
Basic information
- CAS
116893-02-8- Standard SMILES
CCN1CCCC1CN1C(=O)c2ccccc2C1c1cc(C#N)ccc1N.O=C(O)/C=C/C(=O)O- InChIKey
XJFFIEBVLDRCLS-WLHGVMLRSA-N- Molecular formula
- C26H28N4O5
- Average molar mass
- 476.5 g/mol
- Monoisotopic mass
- 476.20597001
Names & identifiers
- Preferred name
- Benzonitrile, 4-amino-3-(2-((1-ethyl-2-pyrrolidinyl)methyl)-2,3-dihydro-3-oxo-1H-isoindol-1-yl)-, (E)-2-butenedioate, hydrate (3:3:4)
- IUPAC
- 4-amino-3-[2-[(1-ethylpyrrolidin-2-yl)methyl]-3-oxo-1H-isoindol-1-yl]benzonitrile;(E)-but-2-enedioic acid
Names & synonyms
116893-02-8Benzonitrile, 4-amino-3-(2-((1-ethyl-2-pyrrolidinyl)methyl)-2,3-dihydro-3-oxo-1H-isoindol-1-yl)-, (E)-2-butenedioate, hydrate (3:3:4)RefChem:10793493-(2-Amino-5-cyanophenyl)-2-((1-ethylpyrrolidin-2-yl)methyl)isoindolin-1-one fumarate hydrate
Database identifiers
- CAS
116893-02-8- PubChem CID
- 6450693
Properties
Computed structural properties
- Topological polar surface area
- 148 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 717
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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