EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:125282 - (3S,4S)-N-[3-(dimethylamino)propyl]-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-oxo-3H-isoquinoline-4-carboxamide

ChEBI IDCHEBI:125282
ChEBI Name(3S,4S)-N-[3-(dimethylamino)propyl]-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-oxo-3H-isoquinoline-4-carboxamide
Stars
DownloadsMolfile
FormulaC37H40IN3O4
Net Charge0
Average Mass717.648
Monoisotopic Mass717.20635
SMILESCOc1ccccc1CN1C(=O)c2ccccc2[C@](Cc2ccccc2I)(C(=O)NCCCN(C)C)[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C37H40IN3O4/c1-40(2)22-10-21-39-36(44)37(23-28-11-4-8-15-32(28)38)31-14-7-6-13-30(31)35(43)41(24-29-12-5-9-16-33(29)45-3)34(37)27-19-17-26(25-42)18-20-27/h4-9,11-20,34,42H,10,21-25H2,1-3H3,(H,39,44)/t34-,37-/m0/s1
InChIKeyCLQKVWHPBZCCFN-UNVMMQEESA-N
ChEBI Ontology
Outgoing Relation(s)
(3S,4S)-N-[3-(dimethylamino)propyl]-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-oxo-3H-isoquinoline-4-carboxamide (CHEBI:125282) is a isoquinolines (CHEBI:24922)
Manual XrefsDatabases
LSM-36753LINCS