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Chemical ID: 6044514

CN1C2=C(C(NC1=O)c3cc(cc(c3)OC)OC)C(=O)N(C2)CCc4ccccn4

Chemical ID:

6044514

Name [?]:

5-(3,5-dimethoxyphenyl)-2-methyl-8-[2-(2-pyridyl)ethyl]-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione

SMILES [?]:

CN1C2=C(C(NC1=O)c3cc(cc(c3)OC)OC)C(=O)N(C2)CCc4ccccn4

InChi [?]:

InChI=1/C22H24N4O4/c1-25-18-13-26(9-7-15-6-4-5-8-23-15)21(27)19(18)20(24-22(25)28)14-10-16(29-2)12-17(11-14)30-3/h4-6,8,10-12,20H,7,9,13H2,1-3H3,(H,24,28)

InChi Info:

AuxInfo=1/1/N:1,16,18,27,28,26,24,29,23,14,10,12,22,9,25,13,11,3,4,5,19,7,30,6,2,21,20,8,15,17/E:(2,3)(10,11)(16,17)(29,30)/rA:30cCNCCCNCOCCCCCCOCOCCONCCCCCCCCN/rB:s1;s2;d3;s4;s5;s2s6;d7;s5;s9;d10;s11;d12;d9s13;s13;s15;s11;s17;s4;d19;s19;s3s21;s21;s23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₄O₄
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	9.48413
Area:	628.899
Solvation:	-6.23836
Coulombic:	-64.5637

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	408.451
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	0.66
LogP (Chemaxon):	-0.16

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