CID 53472683

Zavegepant

Structural Information

Molecular Formula
C36H46N8O3
SMILES
CC1=CC(=CC2=C1NN=C2)C[C@H](C(=O)N3CCN(CC3)C4CCN(CC4)C)NC(=O)N5CCC(CC5)C6=CC7=CC=CC=C7NC6=O
InChI
InChI=1S/C36H46N8O3/c1-24-19-25(20-28-23-37-40-33(24)28)21-32(35(46)43-17-15-42(16-18-43)29-9-11-41(2)12-10-29)39-36(47)44-13-7-26(8-14-44)30-22-27-5-3-4-6-31(27)38-34(30)45/h3-6,19-20,22-23,26,29,32H,7-18,21H2,1-2H3,(H,37,40)(H,38,45)(H,39,47)/t32-/m1/s1
InChIKey
JJVAPHYEOZSKJZ-JGCGQSQUSA-N
Compound name
N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

4
References

333
Patents

638.36926 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.37654 251.1
[M+Na]+ 661.35848 261.7
[M+NH4]+ 656.40308 253.1
[M+K]+ 677.33242 257.7
[M-H]- 637.36198 256.2
[M+Na-2H]- 659.34393 254.5
[M]+ 638.36871 253.4
[M]- 638.36981 253.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe