Chemical ID: 6041879

CC(=O)N1CCN(CC1)C(=O)CCCN2c3cc(ccc3OCC2=O)C(C)(C)C
Chemical ID:
6041879
Name [?]:
10-[3-(4-acetylpiperazin-1-yl)carbonylpropyl]-3-tert-butyl-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one
SMILES [?]:
CC(=O)N1CCN(CC1)C(=O)CCCN2c3cc(ccc3OCC2=O)C(C)(C)C
InChi [?]:
InChI=1/C22H31N3O4/c1-16(26)23-10-12-24(13-11-23)20(27)6-5-9-25-18-14-17(22(2,3)4)7-8-19(18)29-15-21(25)28/h7-8,14H,5-6,9-13,15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,27,28,29,13,12,19,20,14,5,9,6,8,17,23,2,18,16,21,10,24,26,4,7,15,3,11,25,22/E:(2,3,4)(10,11)(12,13)/rA:29nCCONCCNCCCOCCCNCCCCCCOCCOCCCC/rB:s1;d2;s2;s4;s5;s6;s7;s4s8;s7;d10;s10;s12;s13;s14;s15;s16;d17;s18;d19;d16s20;s21;s22;s15s23;d24;s18;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H31N3O4
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:10.6892
Area:635.212
Solvation:-5.19111
Coulombic:-55.0088
Bond Count [?]
All:31
Single:25
Double:6
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:401.499
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:1.87
LogP (Chemaxon):0.93

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