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Chemical ID: 6044851

CN1C2=C(C(NC1=O)c3cccc(c3)OC)C(=O)N(C2)CCCN4CCOCC4

Chemical ID:

6044851

Name [?]:

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

SMILES [?]:

CN1C2=C(C(NC1=O)c3cccc(c3)OC)C(=O)N(C2)CCCN4CCOCC4

InChi [?]:

InChI=1/C21H28N4O4/c1-23-17-14-25(8-4-7-24-9-11-29-12-10-24)20(26)18(17)19(22-21(23)27)15-5-3-6-16(13-15)28-2/h3,5-6,13,19H,4,7-12,14H2,1-2H3,(H,22,27)

InChi Info:

AuxInfo=1/1/N:1,16,11,22,10,12,23,21,25,29,26,28,14,20,9,13,3,4,5,17,7,6,2,24,19,18,8,15,27/E:(9,10)(11,12)/rA:29cCNCCCNCOCCCCCCOCCONCCCCNCCOCC/rB:s1;s2;d3;s4;s5;s2s6;d7;s5;s9;d10;s11;d12;d9s13;s13;s15;s4;d17;s17;s3s19;s19;s21;s22;s23;s24;s25;s26;s27;s24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₈N₄O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	9.42689
Area:	623.666
Solvation:	-6.16476
Coulombic:	-66.2277

Bond Count [?]

All:	32
Single:	26
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	400.472
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	-0.15
LogP (Chemaxon):	-1.02

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