Chemical ID: 7381422

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4ccc(c(c4)OC)OCCC(C)C)CCO)O
Chemical ID:
7381422
Name [?]:
8-(5-chloro-2-hydroxy-4-methyl-phenyl)-3-(2-hydroxyethyl)-2-(4-isopentyloxy-3-methoxy-phenyl)-3,6,7-triazabicyclo[3.3.0]octa-7,9-dien-4-one
SMILES [?]:
Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4ccc(c(c4)OC)OCCC(C)C)CCO)O
InChi [?]:
InChI=1/C26H30ClN3O5/c1-14(2)7-10-35-20-6-5-16(12-21(20)34-4)25-22-23(17-13-18(27)15(3)11-19(17)32)28-29-24(22)26(33)30(25)8-9-31/h5-6,11-14,25,31-32H,7-10H2,1-4H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:30,31,1,25,19,20,28,32,33,27,3,23,6,29,2,18,5,7,4,21,22,10,9,11,17,14,8,13,12,16,34,35,15,24,26/E:(1,2)/rA:35cCCCCCCCClCCCNNCONCCCCCCCOCOCCCCCCCOO/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;s21;s26;s27;s28;s29;s29;s16;s32;s33;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H30ClN3O5
All Atoms:65
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:9.98393
Area:711.904
Solvation:-7.81368
Coulombic:-75.086
Bond Count [?]
All:38
Single:29
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:499.986
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:4.54
LogP (Chemaxon):4.23

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