Metabolite amine metabolite (M19)

Name

amine metabolite (M19)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

513C7Y5G0B

CAS number

Not Available

Weight

Average: 420.528
Monoisotopic: 420.221306345

Chemical Formula

C₂₆H₂₉FN₂O₂

InChI Key

GTYWVNGLHQVHBJ-FRGGEYDCSA-N

InChI

InChI=1S/C26H29FN2O2/c1-15-25-23(22-9-6-20(28)12-18(22)13-24(25)26(30)31-15)10-8-21-7-5-17(14-29-21)16-3-2-4-19(27)11-16/h2-5,7-8,10-11,14-15,18,20,22-25H,6,9,12-13,28H2,1H3/b10-8+/t15-,18+,20-,22-,23+,24-,25+/m1/s1

IUPAC Name

(3R,3aS,4S,4aR,7R,8aR,9aR)-7-amino-4-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-3-methyl-dodecahydronaphtho[2,3-c]furan-1-one

SMILES

[H]\C(=C(\[H])[C@]1([H])[C@]2([H])[C@@]([H])(C)OC(=O)[C@]2([H])C[C@]2([H])C[C@]([H])(N)CC[C@@]12[H])C1=NC=C(C=C1)C1=CC(F)=CC=C1

Reactions

Vorapaxar

amine metabolite (M19)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uk9-0000900000-ff350e9a9d54ccd526f1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0009000000-39f3556e8dda75957145
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uk9-0009800000-d815f07d7e50c9226706
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-9006200000-9d94b166215cf675ed62
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-1000-1219300000-36f47fc31bbf001a4f57
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0kmj-1109100000-f5c104dc6ea6c683fc69

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	196.33253	predicted	DeepCCS 1.0 (2019)
[M+H]+	198.43687	predicted	DeepCCS 1.0 (2019)
[M+Na]+	204.5918	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 24708975
BindingDB: 50261015
ChEMBL: CHEMBL498785
ZINC: ZINC000040972900

Predicted Properties

Property	Value	Source
Water Solubility	0.000953 mg/mL	ALOGPS
logP	4.42	ALOGPS
logP	4.24	Chemaxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	10.45	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	3	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	65.21 Å²	Chemaxon
Rotatable Bond Count	3	Chemaxon
Refractivity	118.71 m³·mol^-1	Chemaxon
Polarizability	47.22 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite amine metabolite (M19)

Structure for amine metabolite (M19)

Collision Cross Sections (CCS)