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Chemical ID: 6044475

CN1C2=C(C(NC1=O)c3cccc(c3)Oc4ccccc4)C(=O)N(C2)CCc5ccccc5

Chemical ID:

6044475

Name [?]:

2-methyl-8-phenethyl-5-(3-phenoxyphenyl)-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione

SMILES [?]:

CN1C2=C(C(NC1=O)c3cccc(c3)Oc4ccccc4)C(=O)N(C2)CCc5ccccc5

InChi [?]:

InChI=1/C27H25N3O3/c1-29-23-18-30(16-15-19-9-4-2-5-10-19)26(31)24(23)25(28-27(29)32)20-11-8-14-22(17-20)33-21-12-6-3-7-13-21/h2-14,17,25H,15-16,18H2,1H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,31,19,30,32,18,20,11,29,33,10,17,21,12,27,26,14,25,28,9,16,13,3,4,5,22,7,6,2,24,23,8,15/E:(4,5)(6,7)(9,10)(12,13)/rA:33cCNCCCNCOCCCCCCOCCCCCCCONCCCCCCCCC/rB:s1;s2;d3;s4;s5;s2s6;d7;s5;s9;d10;s11;d12;d9s13;s13;s15;s16;d17;s18;d19;d16s20;s4;d22;s22;s3s24;s24;s26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₅N₃O₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	12.8244
Area:	675.56
Solvation:	-4.06461
Coulombic:	-57.6421

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	439.506
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.48
LogP (Chemaxon):	3.0

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