CID 67046259

(1s,5r)-n-cyclopropyl-7-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)-n-(2,3-dimethylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

Structural Information

Molecular Formula
C35H39Cl2N3O3
SMILES
CC1=C(C(=CC=C1)CN(C2CC2)C(=O)C3=C(C[C@H]4CNC[C@@H]3N4)C5=CC=C(C=C5)OCCOC6=C(C=C(C=C6Cl)C)Cl)C
InChI
InChI=1S/C35H39Cl2N3O3/c1-21-15-30(36)34(31(37)16-21)43-14-13-42-28-11-7-24(8-12-28)29-17-26-18-38-19-32(39-26)33(29)35(41)40(27-9-10-27)20-25-6-4-5-22(2)23(25)3/h4-8,11-12,15-16,26-27,32,38-39H,9-10,13-14,17-20H2,1-3H3/t26-,32-/m0/s1
InChIKey
VKBBVOVNGWGZCA-IEWVHIKDSA-N
Compound name
(1S,5R)-N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

619.2369 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.24418 239.8
[M+Na]+ 642.22612 244.0
[M-H]- 618.22962 247.3
[M+NH4]+ 637.27072 236.3
[M+K]+ 658.20006 235.5
[M+H-H2O]+ 602.23416 228.1
[M+HCOO]- 664.23510 240.4
[M+CH3COO]- 678.25075 242.3
[M+Na-2H]- 640.21157 234.4
[M]+ 619.23635 244.3
[M]- 619.23745 244.3
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