Chemical ID: 7392353

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4cccc(c4)OCCC(C)C)CCCO)O
Chemical ID:
7392353
Name [?]:
8-(5-chloro-2-hydroxy-4-methyl-phenyl)-3-(3-hydroxypropyl)-2-(3-isopentyloxyphenyl)-3,6,7-triazabicyclo[3.3.0]octa-7,9-dien-4-one
SMILES [?]:
Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4cccc(c4)OCCC(C)C)CCCO)O
InChi [?]:
InChI=1/C26H30ClN3O4/c1-15(2)8-11-34-18-7-4-6-17(13-18)25-22-23(19-14-20(27)16(3)12-21(19)32)28-29-24(22)26(33)30(25)9-5-10-31/h4,6-7,12-15,25,31-32H,5,8-11H2,1-3H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:28,29,1,20,31,19,21,26,30,32,25,3,23,6,27,2,18,22,5,7,4,10,9,11,17,14,8,13,12,16,33,34,15,24/E:(1,2)/rA:34cCCCCCCCClCCCNNCONCCCCCCCOCCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d9s12;s11;d14;s14;s10s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s25;s26;s27;s27;s16;s30;s31;s32;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H30ClN3O4
All Atoms:64
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:11.4126
Area:700.897
Solvation:-6.10983
Coulombic:-68.466
Bond Count [?]
All:37
Single:28
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:483.987
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:5.25
LogP (Chemaxon):4.54

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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