Chemical ID: 7383195

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4cccc(c4)OCCC(C)C)CCO)O
Chemical ID:
7383195
Name [?]:
8-(5-chloro-2-hydroxy-4-methyl-phenyl)-3-(2-hydroxyethyl)-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)CCO)O
InChi [?]:
InChI=1/C25H28ClN3O4/c1-14(2)7-10-33-17-6-4-5-16(12-17)24-21-22(18-13-19(26)15(3)11-20(18)31)27-28-23(21)25(32)29(24)8-9-30/h4-6,11-14,24,30-31H,7-10H2,1-3H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:28,29,1,20,19,21,26,30,31,25,3,23,6,27,2,18,22,5,7,4,10,9,11,17,14,8,13,12,16,32,33,15,24/E:(1,2)/rA:33cCCCCCCCClCCCNNCONCCCCCCCOCCCCCCCOO/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;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H28ClN3O4
All Atoms:61
Heavy Atoms:33
Chiral Atoms:1
ZAP Information [?]
Total:11.8782
Area:696.015
Solvation:-5.5222
Coulombic:-69.3599
Bond Count [?]
All:36
Single:27
Double:9
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:469.96
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:4.9
LogP (Chemaxon):4.49

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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