Chemical ID: 7061201

CCOc1cc(ccc1OCC=C)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccncc4
Chemical ID:
7061201
Name [?]:
5-(4-allyloxy-3-ethoxy-phenyl)-3-hydroxy-4-(4-pyridylcarbonyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1OCC=C)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccncc4
InChi [?]:
InChI=1/C27H25N3O5/c1-3-14-35-21-8-7-20(15-22(21)34-4-2)24-23(25(31)19-9-12-28-13-10-19)26(32)27(33)30(24)17-18-6-5-11-29-16-18/h3,5-13,15-16,24,32H,1,4,14,17H2,2H3
InChi Info:
AuxInfo=1/0/N:13,1,12,2,23,22,7,8,31,35,24,32,34,11,5,26,20,21,30,6,9,4,15,14,28,16,17,33,25,19,29,27,18,3,10/E:(9,10)(12,13)/rA:35cCCOCCCCCCOCCCCCCCONCCCCCNCOCOCCCNCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s6;s14;d15;s16;d17;s14s17;s19;s20;s21;d22;s23;d24;d21s25;s16;s15;d28;s28;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H25N3O5
All Atoms:60
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:9.38928
Area:721.535
Solvation:-8.64909
Coulombic:-66.2181
Bond Count [?]
All:38
Single:25
Double:13
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:471.505
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.0
LogP (Chemaxon):1.36

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