Chemical ID: 5980301

CCc1c(cnc2n1nc(c2c3ccccc3)C)C(=O)N4CCN(CC4)C(=O)C
Chemical ID:
5980301
Name [?]:
1-[4-[(5-ethyl-8-methyl-9-phenyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraen-4-yl)carbonyl]piperazin-1-yl]ethanone
SMILES [?]:
CCc1c(cnc2n1nc(c2c3ccccc3)C)C(=O)N4CCN(CC4)C(=O)C
InChi [?]:
InChI=1/C22H25N5O2/c1-4-19-18(22(29)26-12-10-25(11-13-26)16(3)28)14-23-21-20(15(2)24-27(19)21)17-8-6-5-7-9-17/h5-9,14H,4,10-13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,18,29,2,15,14,16,13,17,23,25,22,26,5,10,27,12,4,3,11,7,19,6,9,24,21,8,28,20/E:(6,7)(8,9)(10,11)(12,13)/rA:29nCCCCCNCNNCCCCCCCCCCONCCNCCCOC/rB:s1;s2;d3;s4;d5;s6;s3s7;s8;d9;d7s10;s11;s12;d13;s14;d15;d12s16;s10;s4;d19;s19;s21;s22;s23;s24;s21s25;s24;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H25N5O2
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.0866
Area:604.356
Solvation:-4.02233
Coulombic:-42.3144
Bond Count [?]
All:32
Single:23
Double:9
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:391.466
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:1.7
LogP (Chemaxon):1.51

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