ChemDB: Chemical Search
Download
Chemical ID: 6044852
Chemical ID:
6044852
Name [?]:
5-(3-methoxyphenyl)-2-methyl-8-(4-pyridylmethyl)-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione
SMILES [?]:
CN1C2=C(C(NC1=O)c3cccc(c3)OC)C(=O)N(C2)Cc4ccncc4
InChi [?]:
InChI=1/C20H20N4O3/c1-23-16-12-24(11-13-6-8-21-9-7-13)19(25)17(16)18(22-20(23)26)14-4-3-5-15(10-14)27-2/h3-10,18H,11-12H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,16,11,10,12,23,27,24,26,14,21,20,22,9,13,3,4,5,17,7,25,6,2,19,18,8,15/E:(6,7)(8,9)/rA:27cCNCCCNCOCCCCCCOCCONCCCCCNCC/rB:s1;s2;d3;s4;s5;s2s6;d7;s5;s9;d10;s11;d12;d9s13;s13;s15;s4;d17;s17;s3s19;s19;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N4O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.88413 |
Area: | 560.652 |
Solvation: | -5.13217 |
Coulombic: | -58.0921 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 364.398 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.5 |
LogP (Chemaxon): | -0.24 |
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 |
---|