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Chemical ID: 5929407

Cc1ccn2c(c1)nc(c2NC3CCCCC3)c4ccccc4OC(=O)c5c(cccc5OC)OC

Chemical ID:

5929407

Name [?]:

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

SMILES [?]:

Cc1ccn2c(c1)nc(c2NC3CCCCC3)c4ccccc4OC(=O)c5c(cccc5OC)OC

InChi [?]:

InChI=1/C29H31N3O4/c1-19-16-17-32-25(18-19)31-27(28(32)30-20-10-5-4-6-11-20)21-12-7-8-13-22(21)36-29(33)26-23(34-2)14-9-15-24(26)35-3/h7-9,12-18,20,30H,4-6,10-11H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,34,36,15,14,16,20,21,30,13,17,19,22,31,29,3,4,7,2,12,18,23,32,28,6,27,9,10,25,11,8,5,26,33,35,24/E:(2,3)(5,6)(10,11)(14,15)(23,24)(34,35)/rA:36nCCCCNCCNCCNCCCCCCCCCCCCOCOCCCCCCOCOC/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;d28;s29;d30;d27s31;s32;s33;s28;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₁N₃O₄
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	11.8163
Area:	703.099
Solvation:	-5.76116
Coulombic:	-59.0235

Bond Count [?]

All:	40
Single:	29
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	485.574
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	6.6
LogP (Chemaxon):	5.72

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