EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:108644 - (2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one

ChEBI IDCHEBI:108644
ChEBI Name(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one
Stars
DownloadsMolfile
FormulaC23H37N3O3
Net Charge0
Average Mass403.567
Monoisotopic Mass403.28349
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@@H]1CN(C)CC1CC1
InChIInChI=1S/C23H37N3O3/c1-16-12-26(17(2)15-27)23(28)11-19-10-20(24(3)4)8-9-21(19)29-22(16)14-25(5)13-18-6-7-18/h8-10,16-18,22,27H,6-7,11-15H2,1-5H3/t16-,17-,22+/m0/s1
InChIKeyDVEIBRZUURAMSY-PNLZDCPESA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one (CHEBI:108644) is a dialkylarylamine (CHEBI:23665)
(2S,3S)-2-[[cyclopropylmethyl(methyl)amino]methyl]-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-6-one (CHEBI:108644) is a tertiary amino compound (CHEBI:50996)
Manual XrefsDatabases
LSM-20043LINCS