Chemical ID: 5973107

CCOc1ccccc1N2CCN(CC2)C(=O)CN3c4cc(ccc4OCC3=O)C(=O)C
Chemical ID:
5973107
Name [?]:
3-acetyl-10-[[4-(2-ethoxyphenyl)piperazin-1-yl]carbonylmethyl]-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one
SMILES [?]:
CCOc1ccccc1N2CCN(CC2)C(=O)CN3c4cc(ccc4OCC3=O)C(=O)C
InChi [?]:
InChI=1/C24H27N3O5/c1-3-31-21-7-5-4-6-19(21)25-10-12-26(13-11-25)23(29)15-27-20-14-18(17(2)28)8-9-22(20)32-16-24(27)30/h4-9,14H,3,10-13,15-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,32,2,7,6,8,5,23,24,11,15,12,14,21,18,27,30,22,9,20,4,25,16,28,10,13,19,31,17,29,3,26/E:(10,11)(12,13)/rA:32nCCOCCCCCCNCCNCCCOCNCCCCCCOCCOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s10s14;s13;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s25;s26;s19s27;d28;s22;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H27N3O5
All Atoms:32
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:9.15868
Area:666.85
Solvation:-7.51258
Coulombic:-60.7891
Bond Count [?]
All:35
Single:26
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:437.488
H-Bond Donors:0
H-Bond Acceptors:8
XLogP:2.1
LogP (Chemaxon):1.12

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue