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Chemical ID: 5929382

Cc1ccn2c(c1)nc(c2NC3CCCCC3)c4ccc(cc4)OC(=O)c5cccc(c5)OC

Chemical ID:

5929382

Name [?]:

[4-(9-cyclohexylamino-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 3-methoxybenzoate

SMILES [?]:

Cc1ccn2c(c1)nc(c2NC3CCCCC3)c4ccc(cc4)OC(=O)c5cccc(c5)OC

InChi [?]:

InChI=1/C28H29N3O3/c1-19-15-16-31-25(17-19)30-26(27(31)29-22-8-4-3-5-9-22)20-11-13-23(14-12-20)34-28(32)21-7-6-10-24(18-21)33-2/h6-7,10-18,22,29H,3-5,8-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,34,15,14,16,29,28,13,17,30,19,23,20,22,3,4,7,32,2,18,27,12,21,31,6,9,10,25,11,8,5,26,33,24/E:(4,5)(8,9)(11,12)(13,14)/rA:34nCCCCNCCNCCNCCCCCCCCCCCCOCOCCCCCCOC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;s14;s15;s12s16;s9;s18;d19;s20;d21;d18s22;s21;s24;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₉N₃O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.6954
Area:	701.163
Solvation:	-3.83369
Coulombic:	-52.6932

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	455.548
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.68
LogP (Chemaxon):	5.97

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