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Chemical ID: 5927535

COc1ccc(cc1)c2c(n3cccc(c3n2)OCc4ccccc4)NCc5ccccc5

Chemical ID:

5927535

Name [?]:

N-benzyl-5-benzyloxy-8-(4-methoxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine

SMILES [?]:

COc1ccc(cc1)c2c(n3cccc(c3n2)OCc4ccccc4)NCc5ccccc5

InChi [?]:

InChI=1/C28H25N3O2/c1-32-24-16-14-23(15-17-24)26-28(29-19-21-9-4-2-5-10-21)31-18-8-13-25(27(31)30-26)33-20-22-11-6-3-7-12-22/h2-18,29H,19-20H2,1H3

InChi Info:

AuxInfo=1/0/N:1,31,23,30,32,22,24,13,29,33,21,25,14,5,7,4,8,12,27,19,28,20,6,3,15,9,16,10,26,17,11,2,18/E:(4,5)(6,7)(9,10)(11,12)(14,15)(16,17)/rA:33nCOCCCCCCCCNCCCCCNOCCCCCCCNCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s15;s18;s19;s20;d21;s22;d23;d20s24;s10;s26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₅N₃O₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0628
Area:	691.961
Solvation:	-5.23626
Coulombic:	-43.0646

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	435.517
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.66
LogP (Chemaxon):	5.99

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