Chemical ID: 7385128

CCOc1cc(ccc1O)C2c3c(n[nH]c3C(=O)N2CCCOC(C)C)c4cc(cc(c4O)C)C
Chemical ID:
7385128
Name [?]:
8-(3-ethoxy-4-hydroxy-phenyl)-2-(2-hydroxy-3,5-dimethyl-phenyl)-7-(3-isopropoxypropyl)-3,4,7-triazabicyclo[3.3.0]octa-2,9-dien-6-one
SMILES [?]:
CCOc1cc(ccc1O)C2c3c(n[nH]c3C(=O)N2CCCOC(C)C)c4cc(cc(c4O)C)C
InChi [?]:
InChI=1/C27H33N3O5/c1-6-34-21-14-18(8-9-20(21)31)25-22-23(19-13-16(4)12-17(5)26(19)32)28-29-24(22)27(33)30(25)10-7-11-35-15(2)3/h8-9,12-15,25,31-32H,6-7,10-11H2,1-5H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,25,26,35,34,2,21,7,8,20,22,30,28,5,24,29,31,6,27,9,4,12,13,16,11,32,17,14,15,19,10,33,18,3,23/E:(2,3)/rA:35cCCOCCCCCCOCCCNNCCONCCCOCCCCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;s12;d13;s14;d12s15;s16;d17;s11s17;s19;s20;s21;s22;s23;s24;s24;s13;s27;d28;s29;d30;d27s31;s32;s31;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H33N3O5
All Atoms:68
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:10.4604
Area:725.871
Solvation:-7.68633
Coulombic:-74.4478
Bond Count [?]
All:38
Single:29
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:479.568
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:4.21
LogP (Chemaxon):4.04

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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