4-Carbamoyl-4-[4-(4-morpholin-4-ylmethyl-benzyloxy)-1-oxo-1,3-dihydro-isoindol-2-yl]-butyric acid methyl ester

HCID 67334094

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)CCC(C(N)=O)N1Cc2c(OCc3ccc(CN4CCOCC4)cc3)cccc2C1=O
InChIKey: ADPHUANLUHYZTI-UHFFFAOYSA-N
Molecular formula: C26H31N3O6
Average molar mass: 481.5 g/mol

Names & identifiers

Preferred name: 4-Carbamoyl-4-[4-(4-morpholin-4-ylmethyl-benzyloxy)-1-oxo-1,3-dihydro-isoindol-2-yl]-butyric acid methyl ester
IUPAC: methyl 5-amino-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-5-oxopentanoate

Names & synonyms

SCHEMBL2249741SCHEMBL29518016ADPHUANLUHYZTI-UHFFFAOYSA-NDB-1875191323407-21-14-carbamoyl-4-[4-(4-morpholin-4-ylmethyl-benzyloxy)-1-oxo-1,3-dihydro-isoindol-2-yl]-butyric acid methyl esterGamma-(aminocarbonyl)-1,3-dihydro-4-[[4-(4-morpholinylmethyl)phenyl]methoxy]-1-oxo-2h-isoindole-2-butanoic acid methyl ester

Database identifiers

PubChem CID: 67334094

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 111 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 11
Heavy atoms: 35
Formal charge: 0
Complexity: 735

Related reactions

6 records

New reaction record

HRID 95712As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 153816As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 158347As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 290062As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 1128481As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1226800As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

Compound notes

Loading…