Chemical ID: 7406340

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4ccc(c(c4)OC)O)CCCOC(C)C)O
Chemical ID:
7406340
Name [?]:
8-(5-chloro-2-hydroxy-4-methyl-phenyl)-2-(4-hydroxy-3-methoxy-phenyl)-3-(3-isopropoxypropyl)-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)O)CCCOC(C)C)O
InChi [?]:
InChI=1/C25H28ClN3O5/c1-13(2)34-9-5-8-29-24(15-6-7-18(30)20(11-15)33-4)21-22(27-28-23(21)25(29)32)16-12-17(26)14(3)10-19(16)31/h6-7,10-13,24,30-31H,5,8-9H2,1-4H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:32,33,1,25,28,19,20,27,29,3,23,6,31,2,18,5,7,21,4,22,10,9,11,17,14,8,13,12,16,26,34,15,24,30/E:(1,2)/rA:34cCCCCCCCClCCCNNCONCCCCCCCOCOCCCOCCCO/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;s16;s27;s28;s29;s30;s31;s31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H28ClN3O5
All Atoms:62
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:9.83101
Area:703.801
Solvation:-7.76402
Coulombic:-74.1097
Bond Count [?]
All:37
Single:28
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:485.96
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:3.97
LogP (Chemaxon):3.75

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Descriptor Annotations

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