Chemical ID: 4886706

Cc1cccc(c1C)N2CCN(CC2)c3c(nc4ccccc4n3)C(C#N)C(=O)OC5CCCCC5
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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