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Chemical ID: 4126176
Chemical ID:
4126176
Name [?]:
1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(4-phenylphenyl)methyleneamino]triazole-4-carboxamide
SMILES [?]:
c1ccc(cc1)c2ccc(cc2)C=NNC(=O)c3c(n(nn3)c4c(non4)N)CN5CCCc6c5cccc6
InChi [?]:
InChI=1/C28H25N9O2/c29-26-27(34-39-33-26)37-24(18-36-16-6-10-22-9-4-5-11-23(22)36)25(31-35-37)28(38)32-30-17-19-12-14-21(15-13-19)20-7-2-1-3-8-20/h1-5,7-9,11-15,17H,6,10,16,18H2,(H2,29,33)(H,32,38)
InChi Info:
AuxInfo=1/1/N:1,2,6,38,37,32,3,5,39,33,36,9,11,8,12,31,13,29,10,4,7,34,35,19,18,24,23,16,28,14,22,15,25,27,21,30,20,17,26/E:(2,3)(7,8)(12,13)(14,15)/rA:39cCCCCCCCCCCCCCNNCOCCNNNCCNONNCNCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;w13;s14;s15;d16;s16;d18;s19;s20;s18d21;s20;s23;d24;s25;d23s26;s24;s19;s29;s30;s31;s32;s33;s30s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H25N9O2 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.4213 |
Area: | 747.95 |
Solvation: | -4.2775 |
Coulombic: | -55.5828 |
Bond Count [?]
All: | 44 |
Single: | 29 |
Double: | 15 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 519.558 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 6.44 |
LogP (Chemaxon): | 5.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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