Chemical ID: 5929057

Cc1ccc(cc1)C(=O)Oc2ccc(cc2)c3c(n4ccc(cc4n3)C)NC(C)(C)C
Chemical ID:
5929057
Name [?]:
[4-(4-methyl-9-tert-butylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2)c3c(n4ccc(cc4n3)C)NC(C)(C)C
InChi [?]:
InChI=1/C26H27N3O2/c1-17-6-8-20(9-7-17)25(30)31-21-12-10-19(11-13-21)23-24(28-26(3,4)5)29-15-14-18(2)16-22(29)27-23/h6-16,28H,1-5H3
InChi Info:
AuxInfo=1/0/N:1,26,29,30,31,3,7,4,6,13,15,12,16,21,20,23,2,22,14,5,11,24,17,18,8,28,25,27,19,9,10/E:(3,4,5)(6,7)(8,9)(10,11)(12,13)/rA:31nCCCCCCCCOOCCCCCCCCNCCCCCNCNCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;d17;s18;s19;d20;s21;d22;s19s23;s17d24;s22;s18;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H27N3O2
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:13.6406
Area:641.094
Solvation:-2.38673
Coulombic:-45.9264
Bond Count [?]
All:34
Single:23
Double:11
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:413.512
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.67
LogP (Chemaxon):5.94

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