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Chemical ID: 4126176

c1ccc(cc1)c2ccc(cc2)C=NNC(=O)c3c(n(nn3)c4c(non4)N)CN5CCCc6c5cccc6

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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Chemical Mix	Source	External ID	Descriptor	Value