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Chemical ID: 4126142

COc1ccc(cc1O)C=NNC(=O)c2c(n(nn2)c3c(non3)N)CN4CCCc5c4cccc5

Chemical ID:

4126142

Name [?]:

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

SMILES [?]:

COc1ccc(cc1O)C=NNC(=O)c2c(n(nn2)c3c(non3)N)CN4CCCc5c4cccc5

InChi [?]:

InChI=1/C23H23N9O4/c1-35-19-9-8-14(11-18(19)33)12-25-27-23(34)20-17(32(30-26-20)22-21(24)28-36-29-22)13-31-10-4-6-15-5-2-3-7-16(15)31/h2-3,5,7-9,11-12,33H,4,6,10,13H2,1H3,(H2,24,28)(H,27,34)

InChi Info:

AuxInfo=1/1/N:1,35,34,29,36,30,33,5,4,28,7,10,26,6,31,32,16,8,3,15,21,20,13,25,11,19,12,22,24,18,27,17,9,14,2,23/rA:36cCOCCCCCCOCNNCOCCNNNCCNONNCNCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;w10;s11;s12;d13;s13;d15;s16;s17;s15d18;s17;s20;d21;s22;d20s23;s21;s16;s26;s27;s28;s29;s30;s27s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₃N₉O₄
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	10.817
Area:	697.022
Solvation:	-6.60851
Coulombic:	-75.4509

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	489.487
H-Bond Donors:	4
H-Bond Acceptors:	7
XLogP:	4.01
LogP (Chemaxon):	3.05

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