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Chemical ID: 6187568
Chemical ID:
6187568
Name [?]:
5-(morpholinocarbonylmethoxy)-2-(p-tolylmethyl)-3,4-dihydroisoquinolin-1-one
SMILES [?]:
Cc1ccc(cc1)CN2CCc3c(cccc3OCC(=O)N4CCOCC4)C2=O
InChi [?]:
InChI=1/C23H26N2O4/c1-17-5-7-18(8-6-17)15-25-10-9-19-20(23(25)27)3-2-4-21(19)29-16-22(26)24-11-13-28-14-12-24/h2-8H,9-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,14,16,3,7,4,6,11,10,23,27,24,26,8,19,2,5,12,13,17,20,28,22,9,21,29,25,18/E:(5,6)(7,8)(11,12)(13,14)/rA:29nCCCCCCCCNCCCCCCCCOCCONCCOCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s18;s19;d20;s20;s22;s23;s24;s25;s22s26;s9s13;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N2O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.164 |
Area: | 615.741 |
Solvation: | -6.22952 |
Coulombic: | -49.5149 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 394.464 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.39 |
LogP (Chemaxon): | 1.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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