Chemical ID: 6044852

CN1C2=C(C(NC1=O)c3cccc(c3)OC)C(=O)N(C2)Cc4ccncc4
Chemical ID:
6044852
Name [?]:
5-(3-methoxyphenyl)-2-methyl-8-(4-pyridylmethyl)-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)Cc4ccncc4
InChi [?]:
InChI=1/C20H20N4O3/c1-23-16-12-24(11-13-6-8-21-9-7-13)19(25)17(16)18(22-20(23)26)14-4-3-5-15(10-14)27-2/h3-10,18H,11-12H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,16,11,10,12,23,27,24,26,14,21,20,22,9,13,3,4,5,17,7,25,6,2,19,18,8,15/E:(6,7)(8,9)/rA:27cCNCCCNCOCCCCCCOCCONCCCCCNCC/rB:s1;s2;d3;s4;s5;s2s6;d7;s5;s9;d10;s11;d12;d9s13;s13;s15;s4;d17;s17;s3s19;s19;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H20N4O3
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:8.88413
Area:560.652
Solvation:-5.13217
Coulombic:-58.0921
Bond Count [?]
All:30
Single:21
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:364.398
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:0.5
LogP (Chemaxon):-0.24

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Descriptor Annotations

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