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Chemical ID: 7088948
Chemical ID:
7088948
Name [?]:
8-(3,4-dimethoxyphenyl)-9-(piperazin-1-ylmethyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILES [?]:
COc1ccc(cc1OC)c2c(n3ccccc3n2)CN4CCNCC4
InChi [?]:
InChI=1/C20H24N4O2/c1-25-17-7-6-15(13-18(17)26-2)20-16(14-23-11-8-21-9-12-23)24-10-4-3-5-19(24)22-20/h3-7,10,13,21H,8-9,11-12,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,16,15,17,5,4,23,25,14,22,26,7,20,6,12,3,8,18,11,24,19,21,13,2,9/E:(8,9)(11,12)/rA:26nCOCCCCCCOCCCNCCCCCNCNCCNCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;d14;s15;d16;s13s17;s11d18;s12;s20;s21;s22;s23;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H24N4O2 |
All Atoms: | 50 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.82473 |
Area: | 548.115 |
Solvation: | -5.87815 |
Coulombic: | -38.5945 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 352.43 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.67 |
LogP (Chemaxon): | 2.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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