Chemical ID: 6625905

COc1cccc(c1OC)C2C(=C(N(C3=C2C(=O)CCC3)c4[nH]ncn4)N)C#N
Chemical ID:
6625905
Name [?]:
2-amino-4-(2,3-dimethoxyphenyl)-5-oxo-1-(2H-1,2,4-triazol-3-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILES [?]:
COc1cccc(c1OC)C2C(=C(N(C3=C2C(=O)CCC3)c4[nH]ncn4)N)C#N
InChi [?]:
InChI=1/C20H20N6O3/c1-28-15-8-3-5-11(18(15)29-2)16-12(9-21)19(22)26(20-23-10-24-25-20)13-6-4-7-14(27)17(13)16/h3,5,8,10,16H,4,6-7,22H2,1-2H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,10,5,20,6,21,19,4,28,25,7,12,15,17,3,11,16,8,13,22,29,27,26,24,23,14,18,2,9/rA:29cCOCCCCCCOCCCCNCCCOCCCCNNCNNCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;d12;s13;s14;s11d15;s16;d17;s17;s19;s15s20;s14;s22;s23;d24;d22s25;s13;s12;t28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20N6O3
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:7.10617
Area:547.072
Solvation:-6.57064
Coulombic:-61.9627
Bond Count [?]
All:32
Single:23
Double:8
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:392.411
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:1.68
LogP (Chemaxon):1.84

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