ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7090019

Chemical ID:

7090019

Name [?]:

8-(3-methoxyphenyl)-4-methyl-7-(piperazin-1-ylmethyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraene

SMILES [?]:

Cc1ccc2nc(c(n2c1)CN3CCNCC3)c4cccc(c4)OC

InChi [?]:

InChI=1/C20H24N4O/c1-15-6-7-19-22-20(16-4-3-5-17(12-16)25-2)18(24(19)13-15)14-23-10-8-21-9-11-23/h3-7,12-13,21H,8-11,14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,20,19,21,3,4,14,16,13,17,23,10,11,2,18,22,8,5,7,15,6,12,9,24/E:(8,9)(10,11)/rA:25nCCCCCNCCNCCNCCNCCCCCCCCOC/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s8;s11;s12;s13;s14;s15;s12s16;s7;s18;d19;s20;d21;d18s22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₄N₄O
All Atoms:	49
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	9.6704
Area:	534.977
Solvation:	-3.70403
Coulombic:	-32.4619

Bond Count [?]

All:	28
Single:	21
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	336.431
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.17
LogP (Chemaxon):	2.73

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