Chemical ID: 7061297

CCCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccncc4
Chemical ID:
7061297
Name [?]:
5-(3-ethoxy-4-pentoxy-phenyl)-3-hydroxy-4-(4-pyridylcarbonyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccncc4
InChi [?]:
InChI=1/C29H31N3O5/c1-3-5-6-16-37-23-10-9-22(17-24(23)36-4-2)26-25(27(33)21-11-14-30-15-12-21)28(34)29(35)32(26)19-20-8-7-13-31-18-20/h7-15,17-18,26,34H,3-6,16,19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,14,3,4,25,24,9,8,33,37,26,34,36,5,11,28,22,23,32,10,7,12,17,16,30,18,19,35,27,21,31,29,20,13,6/E:(11,12)(14,15)/rA:37cCCCCCOCCCCCCOCCCCCCONCCCCCNCOCOCCCNCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s14;s10;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:10.8726
Area:778.46
Solvation:-8.58891
Coulombic:-65.562
Bond Count [?]
All:40
Single:28
Double:12
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:501.574
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.31
LogP (Chemaxon):2.22

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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