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Chemical ID: 4160916

CCOc1ccc(cc1)C2C(=C(Nc3n2nnn3)C)C(=O)Nc4ccccc4OC

Chemical ID:

4160916

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)C2C(=C(Nc3n2nnn3)C)C(=O)Nc4ccccc4OC

InChi [?]:

InChI=1/C21H22N6O3/c1-4-30-15-11-9-14(10-12-15)19-18(13(2)22-21-24-25-26-27(19)21)20(28)23-16-7-5-6-8-17(16)29-3/h5-12,19H,4H2,1-3H3,(H,23,28)(H,22,24,26)

InChi Info:

AuxInfo=1/1/N:1,19,30,2,25,26,24,27,6,8,5,9,12,7,4,23,28,11,10,20,14,13,22,18,17,16,15,21,29,3/E:(9,10)(11,12)/rA:30cCCOCCCCCCCCCNCNNNNCCONCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s13;s10s14;s15;d16;d14s17;s12;s11;d20;s20;s22;s23;d24;s25;d26;d23s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂N₆O₃
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	10.0278
Area:	586.426
Solvation:	-4.63288
Coulombic:	-54.6056

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	406.438
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	2.38
LogP (Chemaxon):	2.11

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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