Chemical ID: 7061329

CCOc1cc(ccc1OCCC(C)C)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccncc4
Chemical ID:
7061329
Name [?]:
5-(3-ethoxy-4-isopentyloxy-phenyl)-3-hydroxy-4-(4-pyridylcarbonyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCOc1cc(ccc1OCCC(C)C)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccncc4
InChi [?]:
InChI=1/C29H31N3O5/c1-4-36-24-16-22(7-8-23(24)37-15-11-19(2)3)26-25(27(33)21-9-13-30-14-10-21)28(34)29(35)32(26)18-20-6-5-12-31-17-20/h5-10,12-14,16-17,19,26,34H,4,11,15,18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,14,15,2,25,24,7,8,33,37,12,26,34,36,11,5,28,22,13,23,32,6,9,4,17,16,30,18,19,35,27,21,31,29,20,3,10/E:(2,3)(9,10)(13,14)/rA:37cCCOCCCCCCOCCCCCCCCCONCCCCCNCOCOCCCNCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;s13;s13;s6;s16;d17;s18;d19;s16s19;s21;s22;s23;d24;s25;d26;d23s27;s18;s17;d30;s30;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H31N3O5
All Atoms:68
Heavy Atoms:37
Chiral Atoms:1
ZAP Information [?]
Total:10.7216
Area:769.278
Solvation:-8.5104
Coulombic:-65.6133
Bond Count [?]
All:40
Single:28
Double:12
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:501.574
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.25
LogP (Chemaxon):2.15

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