methyl 3-{(4aRS,8SR,8aRS)-1-[2-(3,4-dichlorophenyl)acetyl]-8-(pyrrolidin-1-yl)-perhydroquinoxalin-4-yl}-3-oxopropionate

HCID 68777945
NotesReactions
Substructure searchFind similar structures

Basic information

Standard SMILES
COC(=O)CC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C2C(N3CCCC3)CCCC21
InChIKey
VTGDXEOYAHUUHD-UHFFFAOYSA-N
Molecular formula
C24H31Cl2N3O4
Average molar mass
496.4 g/mol

Names & identifiers

Preferred name
methyl 3-{(4aRS,8SR,8aRS)-1-[2-(3,4-dichlorophenyl)acetyl]-8-(pyrrolidin-1-yl)-perhydroquinoxalin-4-yl}-3-oxopropionate
IUPAC
methyl 3-[4-[2-(3,4-dichlorophenyl)acetyl]-5-pyrrolidin-1-yl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-3-oxopropanoate

Names & synonyms

CHEMBL3323526SCHEMBL3765977VTGDXEOYAHUUHD-UHFFFAOYSA-NBDBM50055079methyl 3-{(4aRS,8SR,8aRS)-1-[2-(3,4-dichlorophenyl)acetyl]-8-(pyrrolidin-1-yl)-perhydroquinoxalin-4-yl}-3-oxopropionate

Database identifiers

PubChem CID
68777945
ChEMBL
CHEMBL3323526

Properties

Computed structural properties

XLogP
3.4
Topological polar surface area
70.2 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
5
Rotatable bonds
6
Heavy atoms
33

Related reactions

2 records
New reaction record

Compound notes

Loading…