MetaNetX
Automated Model Construction and Genome Annotation for Large-Scale Metabolic Networks

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conivaptan

	Properties	Image
MNX_ID	MNXM47591
reference	chebi:681850
formula	C₃₂H₂₆N₄O₂
global charge	0
mol weight	498.586
InChIKey	IKENVDNFQMCRTR-UHFFFAOYSA-N
InChI	InChI=1S/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)
SMILES	CC1=NC2=C(N1)C1=C(C=CC=C1)N(C(=O)C1=CC=C(NC(=O)C3=CC=CC=C3C3=CC=CC=C3)C=C1)CC2

MNX internals

InChI (mnx)	InChI=1/C32H26N4O2/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37)
SMILES (mnx)	[CH3:1][C:21]1=[N:33][C:28]2=[C:30]([C:27]3=[CH:13][CH:7]=[CH:8][CH:14]=[C:29]3[N:36]([C:32]([C:23]3=[CH:16][CH:18]=[C:24]([NH:35][C:31]([C:26]4=[CH:12][CH:6]=[CH:5][CH:11]=[C:25]4[C:22]4=[CH:9][CH:3]=[CH:2][CH:4]=[CH:10]4)=[O:37])[CH:17]=[CH:15]3)=[O:38])[CH2:20][CH2:19]2)[NH:34]1

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
Identifier	Description
CHEBI:681850 chebi:681850 IKENVDNFQMCRTR-UHFFFAOYSA-N	conivaptan 4'-((4,5-dihydro-2-methylimidazo(4,5-d)(1)benzazepin-6(1H)-yl)carbonyl)-2-biphenylcarboxanilide Conivaptan N-{4-[(2-methyl-4,5-dihydroimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl}biphenyl-2-carboxamide
kegg.drug:D07748 keggD:D07748 IKENVDNFQMCRTR-UHFFFAOYSA-N	Conivaptan (INN)
hmdb:HMDB0015010 IKENVDNFQMCRTR-UHFFFAOYSA-N	Conivaptan (1,1'-Biphenyl)-2-carboxamide, N-(4-((4,5-dihydro-2-methylimidazo(4,5-D)(1)benzazepin-6(1H)-yl)carbonyl)phenyl)-, monohydrochloride 4''-((4,5-Dihydro-2-methylimidazo(4,5-D)(1)benzazepin-6(1H)-yl)carbonyl)-2-biphenylcarboxanilide 4'-((4,5-Dihydro-2-methylimidazo(4,5-D)(1)benzazepin-6(1H)-yl)carbonyl)-2-biphenylcarboxanilide Conivaptan hydrochloride N-(4-{4-methyl-3,5,9-triazatricyclo[8.4.0.0²,⁶]tetradeca-1(14),2(6),3,10,12-pentaene-9-carbonyl}phenyl)-2-phenylbenzamide Vaprisol YM 087 YM-087 vaprisol
hmdb:HMDB15010 keggD:M_D07748	secondary/obsolete/fantasy identifier