Chemical ID: 7137941

Cc1cc(ccc1OC)C(=O)C2C(N(C(=O)C2=O)Cc3ccc[nH+]c3)c4cccnc4
Chemical ID:
7137941
Name [?]:
4-(4-methoxy-3-methyl-benzoyl)-1-(1H-pyridin-5-ylmethyl)-5-(3-pyridyl)pyrrolidine-2,3-dione
SMILES [?]:
Cc1cc(ccc1OC)C(=O)C2C(N(C(=O)C2=O)Cc3ccc[nH+]c3)c4cccnc4
InChi [?]:
InChI=1/C24H21N3O4/c1-15-11-17(7-8-19(15)31-2)22(28)20-21(18-6-4-10-26-13-18)27(24(30)23(20)29)14-16-5-3-9-25-12-16/h3-13,20-21H,14H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,9,22,28,21,27,5,6,23,29,3,25,31,19,2,20,4,26,7,12,13,10,17,15,24,30,14,11,18,16,8/rA:31cCCCCCCCOCCOCCNCOCOCCCCCN+CCCCCNC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s4;d10;s10;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;d21;s22;d23;d20s24;s13;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H22N3O4+
All Atoms:53
Heavy Atoms:31
Chiral Atoms:2
ZAP Information [?]
Total:-22.3879
Area:632.519
Solvation:-38.2008
Coulombic:-36.0699
Bond Count [?]
All:34
Single:22
Double:12
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:416.449
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:1.35
LogP (Chemaxon):2.36

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

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

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

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

Chemical MixSourceExternal IDDescriptorValue