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Chemical ID: 4886706
Chemical ID:
4886706
Name [?]:
cyclohexyl 2-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]quinoxalin-2-yl]-3-nitrido-propanoate
SMILES [?]:
Cc1cccc(c1C)N2CCN(CC2)c3c(nc4ccccc4n3)C(C#N)C(=O)OC5CCCCC5
InChi [?]:
InChI=1/C29H33N5O2/c1-20-9-8-14-26(21(20)2)33-15-17-34(18-16-33)28-27(31-24-12-6-7-13-25(24)32-28)23(19-30)29(35)36-22-10-4-3-5-11-22/h6-9,12-14,22-23H,3-5,10-11,15-18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,34,33,35,20,21,4,3,32,36,19,22,5,10,14,11,13,26,2,7,31,25,18,23,6,16,15,28,27,17,24,9,12,29,30/E:(4,5)(10,11)(15,16)(17,18)/rA:36cCCCCCCCCNCCNCCCCNCCCCCCNCCNCOOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;s9;s10;s11;s12;s9s13;s12;s15;d16;s17;s18;d19;s20;d21;d18s22;d15s23;s16;s25;t26;s25;d28;s28;s30;s31;s32;s33;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H33N5O2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.1696 |
Area: | 743.111 |
Solvation: | -3.4082 |
Coulombic: | -48.1285 |
Bond Count [?]
All: | 40 |
Single: | 30 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 483.605 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.55 |
LogP (Chemaxon): | 6.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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