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Chemical ID: 5974719

COc1cc(cc(c1)OC)C2C3=C(CN(C3=O)C4CCCCC4)N(C(=O)N2)CC=C

Chemical ID:

5974719

Name [?]:

5-allyl-8-cyclohexyl-2-(3,5-dimethoxyphenyl)-3,5,8-triazabicyclo[4.3.0]non-10-ene-4,9-dione

SMILES [?]:

COc1cc(cc(c1)OC)C2C3=C(CN(C3=O)C4CCCCC4)N(C(=O)N2)CC=C

InChi [?]:

InChI=1/C23H29N3O4/c1-4-10-25-19-14-26(16-8-6-5-7-9-16)22(27)20(19)21(24-23(25)28)15-11-17(29-2)13-18(12-15)30-3/h4,11-13,16,21H,1,5-10,14H2,2-3H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:30,1,10,29,21,20,22,19,23,28,4,6,8,14,5,18,3,7,13,12,11,16,25,27,24,15,17,26,2,9/E:(2,3)(6,7)(8,9)(11,12)(17,18)(29,30)/rA:30cCOCCCCCCOCCCCCNCOCCCCCCNCONCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;s11;d12;s13;s14;s12s15;d16;s15;s18;s19;s20;s21;s18s22;s13;s24;d25;s11s25;s24;s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₉N₃O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	10.0943
Area:	619.808
Solvation:	-5.40088
Coulombic:	-62.3886

Bond Count [?]

All:	33
Single:	26
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	411.494
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	2.4
LogP (Chemaxon):	1.36

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