CID 11821087

3-[2-[4-(1-isoquinolyl)piperazin-1-yl]-2-oxo-acetyl]-4-methoxy-n-(pyridine-3-carbonylamino)-1h-indole-7-carboxamidine

Structural Information

Molecular Formula
C31H28N8O4
SMILES
COC1=C2C(=CNC2=C(C=C1)/C(=N/NC(=O)C3=CN=CC=C3)/N)C(=O)C(=O)N4CCN(CC4)C5=NC=CC6=CC=CC=C65
InChI
InChI=1S/C31H28N8O4/c1-43-24-9-8-22(28(32)36-37-30(41)20-6-4-11-33-17-20)26-25(24)23(18-35-26)27(40)31(42)39-15-13-38(14-16-39)29-21-7-3-2-5-19(21)10-12-34-29/h2-12,17-18,35H,13-16H2,1H3,(H2,32,36)(H,37,41)
InChIKey
VQTXVXPIFDSXAI-UHFFFAOYSA-N
Compound name
N-[(Z)-[amino-[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]methylidene]amino]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

576.2233 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.23058 226.3
[M+Na]+ 599.21252 228.0
[M-H]- 575.21602 233.6
[M+NH4]+ 594.25712 223.6
[M+K]+ 615.18646 221.8
[M+H-H2O]+ 559.22056 212.3
[M+HCOO]- 621.22150 237.3
[M+CH3COO]- 635.23715 229.4
[M+Na-2H]- 597.19797 227.7
[M]+ 576.22275 223.1
[M]- 576.22385 223.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe