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Chemical ID: 5927763

COc1cccc(c1)c2c(n3cccc(c3n2)OCc4ccccc4)NC5CCCCC5

Chemical ID:

5927763

Name [?]:

5-benzyloxy-N-cyclohexyl-8-(3-methoxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine

SMILES [?]:

COc1cccc(c1)c2c(n3cccc(c3n2)OCc4ccccc4)NC5CCCCC5

InChi [?]:

InChI=1/C27H29N3O2/c1-31-23-15-8-12-21(18-23)25-27(28-22-13-6-3-7-14-22)30-17-9-16-24(26(30)29-25)32-19-20-10-4-2-5-11-20/h2,4-5,8-12,15-18,22,28H,3,6-7,13-14,19H2,1H3

InChi Info:

AuxInfo=1/0/N:1,23,30,22,24,29,31,5,13,21,25,6,28,32,4,14,12,8,19,20,7,27,3,15,9,16,10,26,17,11,2,18/E:(4,5)(6,7)(10,11)(13,14)/rA:32nCOCCCCCCCCNCCCCCNOCCCCCCCNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s15;s18;s19;s20;d21;s22;d23;d20s24;s10;s26;s27;s28;s29;s30;s27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₉N₃O₂
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.7776
Area:	667.071
Solvation:	-4.89922
Coulombic:	-42.2849

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	427.538
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.77
LogP (Chemaxon):	5.8

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