Metabolite Risdiplam M1 metabolite

Name

Risdiplam M1 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

E6T3FVS2CW

CAS number

Not Available

Weight

Average: 417.473
Monoisotopic: 417.191323009

Chemical Formula

C₂₂H₂₃N₇O₂

InChI Key

QDCCRWMQPQCJSO-UHFFFAOYSA-N

InChI

InChI=1S/C22H23N7O2/c1-14-9-18(25-28-11-15(2)23-21(14)28)17-10-20(30)27-12-16(3-4-19(27)24-17)26-7-8-29(31)22(13-26)5-6-22/h3-4,9-12,31H,5-8,13H2,1-2H3

IUPAC Name

2-{2,8-dimethylimidazo[1,2-b]pyridazin-6-yl}-7-{4-hydroxy-4,7-diazaspiro[2.5]octan-7-yl}-4H-pyrido[1,2-a]pyrimidin-4-one

SMILES

CC1=CN2N=C(C=C(C)C2=N1)C1=CC(=O)N2C=C(C=CC2=N1)N1CCN(O)C2(CC2)C1

Reactions

Risdiplam

Risdiplam M1 metabolite

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0000900000-c8661fb50cdea012af1f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-066r-0009700000-85b85ac815b6cbfd82c6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0005900000-80d34d9a338c83e84398
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-015a-0009300000-0fab96d1b0d4a70f719e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0v0r-1009300000-fcc7627279dad49c1f27
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fy9-1729400000-35753fb3a110aa03328e

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	187.1976	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.59319	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.84288	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.265 mg/mL	ALOGPS
logP	1.29	ALOGPS
logP	0.8	Chemaxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	15.06	Chemaxon
pKa (Strongest Basic)	3.36	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	89.57 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	128.83 m³·mol^-1	Chemaxon
Polarizability	45.87 Å³	Chemaxon
Number of Rings	6	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Risdiplam M1 metabolite

Structure for Risdiplam M1 metabolite

Collision Cross Sections (CCS)