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Chemical ID: 5929402

Cc1ccn2c(c1)nc(c2NC3CCCCC3)c4ccccc4OC(=O)COCc5ccccc5

Chemical ID:

5929402

Name [?]:

[2-(9-cyclohexylamino-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 2-benzyloxyacetate

SMILES [?]:

Cc1ccn2c(c1)nc(c2NC3CCCCC3)c4ccccc4OC(=O)COCc5ccccc5

InChi [?]:

InChI=1/C29H31N3O3/c1-21-16-17-32-26(18-21)31-28(29(32)30-23-12-6-3-7-13-23)24-14-8-9-15-25(24)35-27(33)20-34-19-22-10-4-2-5-11-22/h2,4-5,8-11,14-18,23,30H,3,6-7,12-13,19-20H2,1H3

InChi Info:

AuxInfo=1/0/N:1,33,15,32,34,14,16,20,21,31,35,13,17,19,22,3,4,7,29,27,2,30,12,18,23,6,25,9,10,11,8,5,26,28,24/E:(4,5)(6,7)(10,11)(12,13)/rA:35nCCCCNCCNCCNCCCCCCCCCCCCOCOCOCCCCCCC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;s14;s15;s12s16;s9;s18;d19;s20;d21;d18s22;s23;s24;d25;s25;s27;s28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₁N₃O₃
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	13.036
Area:	712.006
Solvation:	-4.76416
Coulombic:	-53.6969

Bond Count [?]

All:	39
Single:	28
Double:	11
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	469.575
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.24
LogP (Chemaxon):	5.99

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