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(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane

PropertiesImage
MNX_IDMNXM31723 Image of MNXM31723
referencechebi:88220
formulaC16H21N3O2S
global charge0
mol weight319.43
InChIKeyAWDORCFLUJZUQS-ZDUSSCGKSA-N
InChIInChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1
SMILESCC1=CN=CC2=C1C(S(=O)(=O)N1CCCNC[C@@H]1C)=CC=C2
MNX internals
InChI (mnx)InChI=1/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1 Image of MNXM31723
SMILES (mnx)[CH3:1][C:12]1=[C:16]2[C:14](=[CH:11][N:18]=[CH:9]1)[CH:5]=[CH:3][CH:6]=[C:15]2[S:22]([N:19]1[CH2:8][CH2:4][CH2:7][NH:17][CH2:10][C@@H:13]1[CH3:2])(=[O:20])=[O:21]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:88220
chebi:88220
AWDORCFLUJZUQS-ZDUSSCGKSA-N 		(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane
(S)-(+)-2-methyl-1-[(4-methyl-5-isoquinolinyl)sulfonyl]homopiperazine
4-methyl-5-[(2S)-2-methyl-1,4-diazepane-1-sulfonyl]isoquinoline
4-methyl-5-{[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl}isoquinoline
H 1152
H-1152
H1152
dimethyl fasudil

CHEBI:138382
chebi:138382
AWDORCFLUJZUQS-ZDUSSCGKSA-P 		(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane(2+)
4-methyl-5-[(2S)-2-methyl-1,4-diazepan-4-ium-1-sulfonyl]isoquinolin-2-ium

chebi:42923 		secondary/obsolete/fantasy identifier