CID 4061915

2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C25H26N4O3
SMILES
CC1(CC2=C(C(C(=C(N2C3=CN=CC=C3)N)C#N)C4=CC(=C(C=C4)OC)OC)C(=O)C1)C
InChI
InChI=1S/C25H26N4O3/c1-25(2)11-18-23(19(30)12-25)22(15-7-8-20(31-3)21(10-15)32-4)17(13-26)24(27)29(18)16-6-5-9-28-14-16/h5-10,14,22H,11-12,27H2,1-4H3
InChIKey
WBTPQXGYWHGJID-UHFFFAOYSA-N
Compound name
2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

430.2005 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.20778 205.6
[M+Na]+ 453.18972 219.6
[M+NH4]+ 448.23432 209.8
[M+K]+ 469.16366 206.9
[M-H]- 429.19322 203.8
[M+Na-2H]- 451.17517 210.2
[M]+ 430.19995 206.5
[M]- 430.20105 206.5
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

No patent data available for this compound.