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Chemical ID: 5930687

CCCCC(=O)Oc1ccc(cc1OC)c2c(n3ccc(cc3n2)C)NC(C)(C)CC(C)(C)C

Chemical ID:

5930687

Name [?]:

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

SMILES [?]:

CCCCC(=O)Oc1ccc(cc1OC)c2c(n3ccc(cc3n2)C)NC(C)(C)CC(C)(C)C

InChi [?]:

InChI=1/C28H39N3O3/c1-9-10-11-24(32)34-21-13-12-20(17-22(21)33-8)25-26(30-28(6,7)18-27(3,4)5)31-15-14-19(2)16-23(31)29-25/h12-17,30H,9-11,18H2,1-8H3

InChi Info:

AuxInfo=1/0/N:1,25,32,33,34,28,29,15,2,3,4,10,9,20,19,22,12,30,21,11,8,13,23,5,16,17,31,27,24,26,18,6,14,7/E:(3,4,5)(6,7)/rA:34nCCCCCOOCCCCCCOCCCNCCCCCNCNCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s10;d11;d8s12;s13;s14;s11;d16;s17;s18;d19;s20;d21;s18s22;s16d23;s21;s17;s26;s27;s27;s27;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₉N₃O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.8078
Area:	697.394
Solvation:	-3.627
Coulombic:	-51.5358

Bond Count [?]

All:	36
Single:	28
Double:	8
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	465.628
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	7.6
LogP (Chemaxon):	6.54

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

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Chemical Mix	Source	External ID	Descriptor	Value