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Chemical ID: 5980162

Chemical ID:

5980162

Name [?]:

5-(methoxymethyl)-N-pentyl-8-phenyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene-4-carboxamide

SMILES [?]:

CCCCCNC(=O)c1cnc2cc(nn2c1COC)c3ccccc3

InChi [?]:

InChI=1/C20H24N4O2/c1-3-4-8-11-21-20(25)16-13-22-19-12-17(15-9-6-5-7-10-15)23-24(19)18(16)14-26-2/h5-7,9-10,12-13H,3-4,8,11,14H2,1-2H3,(H,21,25)

InChi Info:

AuxInfo=1/1/N:1,20,2,3,24,23,25,4,22,26,5,13,10,18,21,9,14,17,12,7,6,11,15,16,8,19/E:(6,7)(9,10)/rA:26nCCCCCNCOCCNCCCNNCCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s13;d14;s12s15;d9s16;s17;s18;s19;s14;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₄N₄O₂
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	10.7454
Area:	600.97
Solvation:	-4.27887
Coulombic:	-41.061

Bond Count [?]

All:	28
Single:	20
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	352.43
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.13
LogP (Chemaxon):	3.01

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value