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Chemical ID: 4126131
Chemical ID:
4126131
Name [?]:
methyl 4-[[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)triazol-4-yl]carbonylaminoiminomethyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)C=NNC(=O)c2c(n(nn2)c3c(non3)N)CN4CCCc5c4cccc5
InChi [?]:
InChI=1/C24H23N9O4/c1-36-24(35)17-10-8-15(9-11-17)13-26-28-23(34)20-19(33(31-27-20)22-21(25)29-37-30-22)14-32-12-4-6-16-5-2-3-7-18(16)32/h2-3,5,7-11,13H,4,6,12,14H2,1H3,(H2,25,29)(H,28,34)
InChi Info:
AuxInfo=1/1/N:1,36,35,30,37,31,34,7,9,6,10,29,11,27,8,32,5,33,17,16,22,21,14,3,26,12,20,13,23,25,19,28,18,15,4,2,24/E:(8,9)(10,11)/rA:37cCOCOCCCCCCCNNCOCCNNNCCNONNCNCCCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;d14;s14;d16;s17;s18;s16d19;s18;s21;d22;s23;d21s24;s22;s17;s27;s28;s29;s30;s31;s28s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H23N9O4 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.1587 |
Area: | 721.691 |
Solvation: | -4.88352 |
Coulombic: | -72.9694 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 501.498 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 4.44 |
LogP (Chemaxon): | 3.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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