ChemDB: Chemical Search
Download
Chemical ID: 7462077
Chemical ID:
7462077
Name [?]:
2-(2-hydroxy-3-phenoxy-propyl)-6,7-dimethoxy-3,3-dimethyl-1H-isoquinolin-4-one
SMILES [?]:
CC1(C(=O)c2cc(c(cc2CN1CC(COc3ccccc3)O)OC)OC)C
InChi [?]:
InChI=1/C22H27NO5/c1-22(2)21(25)18-11-20(27-4)19(26-3)10-15(18)12-23(22)13-16(24)14-28-17-8-6-5-7-9-17/h5-11,16,24H,12-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,25,27,20,19,21,18,22,9,6,11,13,15,10,14,17,5,8,7,3,2,12,23,4,24,26,16/E:(1,2)(6,7)(8,9)/rA:28cCCCOCCCCCCCNCCCOCCCCCCOOCOCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s2s11;s12;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;s14;s8;s24;s7;s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27NO5 |
All Atoms: | 55 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.15958 |
Area: | 609.294 |
Solvation: | -9.07276 |
Coulombic: | -51.4406 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 385.454 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.33 |
LogP (Chemaxon): | 2.43 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|