Metabolite 7-hydroxygranisetron

Name

7-hydroxygranisetron

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

GG8LX5R3UF

CAS number

133841-15-3

Weight

Average: 328.416
Monoisotopic: 328.189926029

Chemical Formula

C₁₈H₂₄N₄O₂

InChI Key

AJEBHUMZPBDLQF-CLLJXQQHSA-N

InChI

InChI=1S/C18H24N4O2/c1-21-12-5-3-6-13(21)10-11(9-12)19-18(24)16-14-7-4-8-15(23)17(14)22(2)20-16/h4,7-8,11-13,23H,3,5-6,9-10H2,1-2H3,(H,19,24)/t11-,12+,13-

IUPAC Name

7-hydroxy-1-methyl-N-[(1R,3r,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1H-indazole-3-carboxamide

SMILES

CN1N=C(C(=O)N[C@@H]2C[C@@H]3CCC[C@H](C2)N3C)C2=CC=CC(O)=C12

Reactions

Granisetron

7-hydroxygranisetron

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0009000000-887da0df021282aebd51
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0109000000-b807e34a021a391ca220
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0029000000-8b6a65992da413e8bfcd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0229-0951000000-1cd28e16ba49bd1f4932
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-1009000000-cd3488a834598c3cc317
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9621000000-8cb1cf7bd77cd64e8574

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	178.6927	predicted	DeepCCS 1.0 (2019)
[M+H]+	181.0507	predicted	DeepCCS 1.0 (2019)
[M+Na]+	187.69444	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0061062
ChemSpider: 28426357
BindingDB: 50307824
ChEMBL: CHEMBL599011
ZINC: ZINC000100099279

Predicted Properties

Property	Value	Source
Water Solubility	1.06 mg/mL	ALOGPS
logP	2.34	ALOGPS
logP	1.01	Chemaxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.35	Chemaxon
pKa (Strongest Basic)	8.72	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	70.39 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	103.81 m³·mol^-1	Chemaxon
Polarizability	36.5 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite 7-hydroxygranisetron

Structure for 7-hydroxygranisetron

Collision Cross Sections (CCS)