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Chemical ID: 5974718

CC(C)N1CC2=C(C1=O)C(NC(=O)N2CC=C)c3cc(cc(c3)OC)OC

Chemical ID:

5974718

Name [?]:

2-allyl-5-(3,5-dimethoxyphenyl)-8-isopropyl-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione

SMILES [?]:

CC(C)N1CC2=C(C1=O)C(NC(=O)N2CC=C)c3cc(cc(c3)OC)OC

InChi [?]:

InChI=1/C20H25N3O4/c1-6-7-22-16-11-23(12(2)3)19(24)17(16)18(21-20(22)25)13-8-14(26-4)10-15(9-13)27-5/h6,8-10,12,18H,1,7,11H2,2-5H3,(H,21,25)

InChi Info:

AuxInfo=1/1/N:17,1,3,25,27,16,15,23,19,21,5,2,18,22,20,6,7,10,8,12,11,14,4,9,13,24,26/E:(2,3)(4,5)(8,9)(14,15)(26,27)/rA:27cCCCNCCCCOCNCONCCCCCCCCCOCOC/rB:s1;s2;s2;s4;s5;d6;s4s7;d8;s7;s10;s11;d12;s6s12;s14;s15;d16;s10;s18;d19;s20;d21;d18s22;s22;s24;s20;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₅N₃O₄
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	1

ZAP Information [?]

Total:	9.05442
Area:	574.683
Solvation:	-5.31266
Coulombic:	-61.778

Bond Count [?]

All:	29
Single:	22
Double:	7
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	371.43
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	1.46
LogP (Chemaxon):	0.54

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