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Chemical ID: 4126125

c1ccc2c(c1)ccc(c2C=NNC(=O)c3c(n(nn3)c4c(non4)N)CN5CCCc6c5cccc6)O

Chemical ID:

4126125

Name [?]:

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

SMILES [?]:

c1ccc2c(c1)ccc(c2C=NNC(=O)c3c(n(nn3)c4c(non4)N)CN5CCCc6c5cccc6)O

InChi [?]:

InChI=1/C26H23N9O3/c27-24-25(32-38-31-24)35-21(15-34-13-5-8-17-7-2-4-10-20(17)34)23(29-33-35)26(37)30-28-14-19-18-9-3-1-6-16(18)11-12-22(19)36/h1-4,6-7,9-12,14,36H,5,8,13,15H2,(H2,27,31)(H,30,37)

InChi Info:

AuxInfo=1/1/N:1,36,2,35,30,6,37,31,3,34,7,8,29,11,27,5,32,4,10,33,17,9,16,22,21,14,26,12,20,13,23,25,19,28,18,38,15,24/rA:38cCCCCCCCCCCCNNCOCCNNNCCNONNCNCCCCCCCCCO/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;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;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₃N₉O₃
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	12.7646
Area:	708.602
Solvation:	-4.95049
Coulombic:	-70.1479

Bond Count [?]

All:	43
Single:	29
Double:	14
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	509.52
H-Bond Donors:	4
H-Bond Acceptors:	6
XLogP:	5.36
LogP (Chemaxon):	4.3

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