Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43382
Common Name:	Terazosin
Systematic Name:	6,7-dimethoxy-2-{4-[(oxolan-2-yl)carbonyl]piperazin-1-yl}quinazolin-4-amine
RefMet Name:	Terazosin
Synonyms:	[PubChem Synonyms]
Exact Mass:	387.1907 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C19H25N5O4
InChIKey:	VCKUSRYTPJJLNI-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Diazinanes [C0002389]
ClassyFire subclass:	Piperazines [C0000189]
ClassyFire direct parent:	N-arylpiperazines [C0003359]
SMILES:	COc1cc2c(cc1OC)nc(nc2N)N1CCN(CC1)C(=O)C1CCCO1
Studies:	Available studies (via RefMet name)

Select appropriate tab below to view additional details:

All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	5401
CHEBI ID:	9445
HMDB ID:	HMDB0015293
KEGG ID:	C07127
Chemspider ID:	5208
EPA CompTox DB:	DTXCID003639
Plant Metabolite Hub(Pmhub):	MS000008411

Calculated physicochemical properties (?):

Heavy Atoms:	28
Rings:	4
Aromatic Rings:	2
Rotatable Bonds:	4
van der Waals Molecular volume:	340.34 Å3 molecule-1
Toplogical Polar Sufrace Area:	105.11 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	8
logP:	2.77
Molar Refractivity:	107.78
Fraction sp3 Carbons:	0.53
sp3 Carbons:	10

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y