Chemical ID: 6044843

CN1C2=C(C(NC1=O)c3cccc(c3)OC)C(=O)N(C2)CCN4CCCCC4
Chemical ID:
6044843
Name [?]:
5-(3-methoxyphenyl)-2-methyl-8-[2-(1-piperidyl)ethyl]-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione
SMILES [?]:
CN1C2=C(C(NC1=O)c3cccc(c3)OC)C(=O)N(C2)CCN4CCCCC4
InChi [?]:
InChI=1/C21H28N4O3/c1-23-17-14-25(12-11-24-9-4-3-5-10-24)20(26)18(17)19(22-21(23)27)15-7-6-8-16(13-15)28-2/h6-8,13,19H,3-5,9-12,14H2,1-2H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:1,16,26,25,27,11,10,12,24,28,22,21,14,20,9,13,3,4,5,17,7,6,2,23,19,18,8,15/E:(4,5)(9,10)/rA:28cCNCCCNCOCCCCCCOCCONCCCNCCCCC/rB:s1;s2;d3;s4;s5;s2s6;d7;s5;s9;d10;s11;d12;d9s13;s13;s15;s4;d17;s17;s3s19;s19;s21;s22;s23;s24;s25;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H28N4O3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:10.4688
Area:598.79
Solvation:-4.50094
Coulombic:-59.0224
Bond Count [?]
All:31
Single:25
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:384.472
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:0.76
LogP (Chemaxon):-0.12

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