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Chemical ID: 6044469

CC(C)C(C)N1CC2=C(C1=O)C(NC(=O)N2CC=C)c3cccc(c3)Oc4ccccc4

Chemical ID:

6044469

Name [?]:

2-allyl-8-(1,2-dimethylpropyl)-5-(3-phenoxyphenyl)-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione

SMILES [?]:

CC(C)C(C)N1CC2=C(C1=O)C(NC(=O)N2CC=C)c3cccc(c3)Oc4ccccc4

InChi [?]:

InChI=1/C26H29N3O3/c1-5-14-28-22-16-29(18(4)17(2)3)25(30)23(22)24(27-26(28)31)19-10-9-13-21(15-19)32-20-11-7-6-8-12-20/h5-13,15,17-18,24H,1,14,16H2,2-4H3,(H,27,31)

InChi Info:

AuxInfo=1/1/N:19,1,3,5,18,30,29,31,22,21,28,32,23,17,25,7,2,4,20,27,24,8,9,12,10,14,13,16,6,11,15,26/E:(2,3)(7,8)(11,12)/rA:32cCCCCCNCCCCOCNCONCCCCCCCCCOCCCCCC/rB:s1;s2;s2;s4;s4;s6;s7;d8;s6s9;d10;s9;s12;s13;d14;s8s14;s16;s17;d18;s12;s20;d21;s22;d23;d20s24;s24;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₉N₃O₃
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	2

ZAP Information [?]

Total:	12.8652
Area:	656.927
Solvation:	-3.558
Coulombic:	-58.5255

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	431.527
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.76
LogP (Chemaxon):	3.34

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