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Chemical ID: 4126131

COC(=O)c1ccc(cc1)C=NNC(=O)c2c(n(nn2)c3c(non3)N)CN4CCCc5c4cccc5

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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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value