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Chemical ID: 6044455

CN1C2=C(C(NC1=O)c3cccc(c3)OCc4ccccc4)C(=O)N(C2)Cc5ccccn5

Chemical ID:

6044455

Name [?]:

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

SMILES [?]:

CN1C2=C(C(NC1=O)c3cccc(c3)OCc4ccccc4)C(=O)N(C2)Cc5ccccn5

InChi [?]:

InChI=1/C26H24N4O3/c1-29-22-16-30(15-20-11-5-6-13-27-20)25(31)23(22)24(28-26(29)32)19-10-7-12-21(14-19)33-17-18-8-3-2-4-9-18/h2-14,24H,15-17H2,1H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,20,19,21,30,31,11,18,22,10,29,12,32,14,27,26,16,17,9,28,13,3,4,5,23,7,33,6,2,25,24,8,15/E:(3,4)(8,9)/rA:33cCNCCCNCOCCCCCCOCCCCCCCCONCCCCCCCN/rB:s1;s2;d3;s4;s5;s2s6;d7;s5;s9;d10;s11;d12;d9s13;s13;s15;s16;s17;d18;s19;d20;d17s21;s4;d23;s23;s3s25;s25;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄N₄O₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	11.0538
Area:	675.72
Solvation:	-5.83919
Coulombic:	-60.1375

Bond Count [?]

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

Chemical Properties

Molecular Weight:	440.494
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.3
LogP (Chemaxon):	1.68

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value