Chemical ID: 5930252

CCCCCCC(=O)Oc1ccc(cc1OC)c2c(n3ccccc3n2)NC4CCCCC4
Chemical ID:
5930252
Name [?]:
[4-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)-2-methoxy-phenyl] heptanoate
SMILES [?]:
CCCCCCC(=O)Oc1ccc(cc1OC)c2c(n3ccccc3n2)NC4CCCCC4
InChi [?]:
InChI=1/C27H35N3O3/c1-3-4-5-9-15-25(31)33-22-17-16-20(19-23(22)32-2)26-27(28-21-12-7-6-8-13-21)30-18-11-10-14-24(30)29-26/h10-11,14,16-19,21,28H,3-9,12-13,15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,2,3,4,31,30,32,5,23,22,29,33,24,6,12,11,21,14,13,28,10,15,25,7,18,19,27,26,20,8,16,9/E:(7,8)(12,13)/rA:33nCCCCCCCOOCCCCCCOCCCNCCCCCNNCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s15;s16;s13;d18;s19;s20;d21;s22;d23;s20s24;s18d25;s19;s27;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H35N3O3
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:14.0256
Area:710.523
Solvation:-3.73751
Coulombic:-51.7789
Bond Count [?]
All:36
Single:28
Double:8
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:449.585
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:6.87
LogP (Chemaxon):5.99

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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