Chemical ID: 7061357

CCCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccncc3
Chemical ID:
7061357
Name [?]:
1-(2-dimethylaminoethyl)-5-(4-hexoxyphenyl)-3-hydroxy-4-(4-pyridylcarbonyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccncc3
InChi [?]:
InChI=1/C26H33N3O4/c1-4-5-6-7-18-33-21-10-8-19(9-11-21)23-22(24(30)20-12-14-27-15-13-20)25(31)26(32)29(23)17-16-28(2)3/h8-15,23,31H,4-7,16-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,24,2,3,4,5,10,12,9,13,29,33,30,32,21,20,6,11,28,8,15,14,26,16,17,31,22,19,27,25,18,7/E:(2,3)(8,9)(10,11)(12,13)(14,15)/rA:33cCCCCCCOCCCCCCCCCCONCCNCCOCOCCCNCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s22;s16;s15;d26;s26;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H33N3O4
All Atoms:66
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:12.3901
Area:745.129
Solvation:-6.23813
Coulombic:-59.8763
Bond Count [?]
All:35
Single:26
Double:9
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:451.558
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.2
LogP (Chemaxon):0.11

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