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Chemical ID: 5973038
Chemical ID:
5973038
Name [?]:
2-[3-(4-cinnamylpiperazin-1-yl)carbonylpropyl]-8-methyl-5-oxa-2-azabicyclo[4.4.0]deca-7,9,11-trien-3-one
SMILES [?]:
Cc1ccc2c(c1)OCC(=O)N2CCCC(=O)N3CCN(CC3)CC=Cc4ccccc4
InChi [?]:
InChI=1/C26H31N3O3/c1-21-11-12-23-24(19-21)32-20-26(31)29(23)14-6-10-25(30)28-17-15-27(16-18-28)13-5-9-22-7-3-2-4-8-22/h2-5,7-9,11-12,19H,6,10,13-18,20H2,1H3
InChi Info:
AuxInfo=1/0/N:1,30,29,31,25,14,28,32,26,15,3,4,24,13,20,22,19,23,7,9,2,27,5,6,16,10,21,18,12,17,11,8/E:(3,4)(7,8)(15,16)(17,18)/rA:32nCCCCCCCOCCONCCCCONCCNCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s5s10;s12;s13;s14;s15;d16;s16;s18;s19;s20;s21;s18s22;s21;s24;w25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31N3O3 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6134 |
Area: | 692.075 |
Solvation: | -4.68847 |
Coulombic: | -47.3191 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 433.543 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.02 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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