ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6044465

C=CCN1C2=C(C(NC1=O)c3cccc(c3)Oc4ccccc4)C(=O)N(C2)CCc5ccccn5

Chemical ID:

6044465

Name [?]:

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

SMILES [?]:

C=CCN1C2=C(C(NC1=O)c3cccc(c3)Oc4ccccc4)C(=O)N(C2)CCc5ccccn5

InChi [?]:

InChI=1/C28H26N4O3/c1-2-16-32-24-19-31(17-14-21-10-6-7-15-29-21)27(33)25(24)26(30-28(32)34)20-9-8-13-23(18-20)35-22-11-4-3-5-12-22/h2-13,15,18,26H,1,14,16-17,19H2,(H,30,34)

InChi Info:

AuxInfo=1/1/N:1,2,21,20,22,32,33,13,12,31,19,23,14,29,34,3,28,16,27,11,30,18,15,5,6,7,24,9,35,8,26,4,25,10,17/E:(4,5)(11,12)/rA:35cCCCNCCCNCOCCCCCCOCCCCCCCONCCCCCCCCN/rB:d1;s2;s3;s4;d5;s6;s7;s4s8;d9;s7;s11;d12;s13;d14;d11s15;s15;s17;s18;d19;s20;d21;d18s22;s6;d24;s24;s5s26;s26;s28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₆N₄O₃
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	13.3221
Area:	711.066
Solvation:	-4.45452
Coulombic:	-62.4744

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	466.531
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.93
LogP (Chemaxon):	2.51

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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