Chemical ID: 7088027

COc1ccc(cc1OC)c2c(n3cc(ccc3n2)Cl)CN4CCNCC4
Chemical ID:
7088027
Name [?]:
3-chloro-8-(3,4-dimethoxyphenyl)-9-(piperazin-1-ylmethyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILES [?]:
COc1ccc(cc1OC)c2c(n3cc(ccc3n2)Cl)CN4CCNCC4
InChi [?]:
InChI=1/C20H23ClN4O2/c1-26-17-5-3-14(11-18(17)27-2)20-16(13-24-9-7-22-8-10-24)25-12-15(21)4-6-19(25)23-20/h3-6,11-12,22H,7-10,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,5,16,4,17,24,26,23,27,7,14,21,6,15,12,3,8,18,11,20,25,19,22,13,2,9/E:(7,8)(9,10)/rA:27nCOCCCCCCOCCCNCCCCCNClCNCCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;d14;s15;d16;s13s17;s11d18;s15;s12;s21;s22;s23;s24;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H23ClN4O2
All Atoms:50
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:8.9002
Area:585.367
Solvation:-5.73397
Coulombic:-39.0016
Bond Count [?]
All:30
Single:23
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:386.875
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.21
LogP (Chemaxon):2.53

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