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Chemical ID: 4160918

CCCCOc1ccc(cc1)C2C(=C(Nc3n2nnn3)C)C(=O)Nc4ccccc4OC

Chemical ID:

4160918

Name [?]:

5-(4-butoxyphenyl)-N-(2-methoxyphenyl)-3-methyl-2,6,7,8,9-pentazabicyclo[4.3.0]nona-3,7,9-triene-4-carboxamide

SMILES [?]:

CCCCOc1ccc(cc1)C2C(=C(Nc3n2nnn3)C)C(=O)Nc4ccccc4OC

InChi [?]:

InChI=1/C23H26N6O3/c1-4-5-14-32-17-12-10-16(11-13-17)21-20(15(2)24-23-26-27-28-29(21)23)22(30)25-18-8-6-7-9-19(18)31-3/h6-13,21H,4-5,14H2,1-3H3,(H,25,30)(H,24,26,28)

InChi Info:

AuxInfo=1/1/N:1,21,32,2,3,27,28,26,29,8,10,7,11,4,14,9,6,25,30,13,12,22,16,15,24,20,19,18,17,23,31,5/E:(10,11)(12,13)/rA:32cCCCCOCCCCCCCCCNCNNNNCCONCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;s15;s12s16;s17;d18;d16s19;s14;s13;d22;s22;s24;s25;d26;s27;d28;d25s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆N₆O₃
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	11.4208
Area:	640.474
Solvation:	-4.59102
Coulombic:	-55.4038

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	434.491
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.31
LogP (Chemaxon):	2.97

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value