Chemical ID: 5930180

CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc(cc2)c3c(n4ccccc4n3)NC5CCCCC5
Chemical ID:
5930180
Name [?]:
[4-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 4-tert-butylbenzoate
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)Oc2ccc(cc2)c3c(n4ccccc4n3)NC5CCCCC5
InChi [?]:
InChI=1/C30H33N3O2/c1-30(2,3)23-16-12-22(13-17-23)29(34)35-25-18-14-21(15-19-25)27-28(31-24-9-5-4-6-10-24)33-20-8-7-11-26(33)32-27/h7-8,11-20,24,31H,4-6,9-10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,33,32,34,25,24,31,35,26,7,9,16,18,6,10,15,19,23,17,8,5,30,14,27,20,21,11,2,29,28,22,12,13/E:(1,2,3)(5,6)(9,10)(12,13)(14,15)(16,17)(18,19)/rA:35nCCCCCCCCCCCOOCCCCCCCCNCCCCCNNCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;d20;s21;s22;d23;s24;d25;s22s26;s20d27;s21;s29;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H33N3O2
All Atoms:35
Heavy Atoms:35
Chiral Atoms:0
ZAP Information [?]
Total:15.5886
Area:718.111
Solvation:-2.36422
Coulombic:-47.6353
Bond Count [?]
All:39
Single:28
Double:11
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:467.602
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:8.23
LogP (Chemaxon):7.38

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