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Chemical ID: 4126166

CCCOc1ccccc1C=NNC(=O)c2c(n(nn2)c3c(non3)N)CN4CCCc5c4cccc5

Chemical ID:

4126166

Name [?]:

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[(2-propoxyphenyl)methyleneamino]triazole-4-carboxamide

SMILES [?]:

CCCOc1ccccc1C=NNC(=O)c2c(n(nn2)c3c(non3)N)CN4CCCc5c4cccc5

InChi [?]:

InChI=1/C25H27N9O3/c1-2-14-36-21-12-6-4-9-18(21)15-27-29-25(35)22-20(34(32-28-22)24-23(26)30-37-31-24)16-33-13-7-10-17-8-3-5-11-19(17)33/h3-6,8-9,11-12,15H,2,7,10,13-14,16H2,1H3,(H2,26,30)(H,29,35)

InChi Info:

AuxInfo=1/1/N:1,2,36,8,35,7,30,37,9,31,34,6,29,3,11,27,32,10,33,17,5,16,22,21,14,26,12,20,13,23,25,19,28,18,15,4,24/rA:37cCCCOCCCCCCCNNCOCCNNNCCNONNCNCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;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:	C₂₅H₂₇N₉O₃
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	13.3582
Area:	730.63
Solvation:	-4.90754
Coulombic:	-61.5078

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	501.541
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	5.2
LogP (Chemaxon):	4.14

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value