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Chemical ID: 6187725
Chemical ID:
6187725
Name [?]:
5-[(4-methyl-1-piperidyl)carbonylmethoxy]-2-(o-tolylmethyl)-3,4-dihydroisoquinolin-1-one
SMILES [?]:
Cc1ccccc1CN2CCc3c(cccc3OCC(=O)N4CCC(CC4)C)C2=O
InChi [?]:
InChI=1/C25H30N2O3/c1-18-10-13-26(14-11-18)24(28)17-30-23-9-5-8-22-21(23)12-15-27(25(22)29)16-20-7-4-3-6-19(20)2/h3-9,18H,10-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:28,1,4,5,15,3,6,14,16,24,26,11,23,27,10,8,19,25,2,7,12,13,17,20,29,22,9,21,30,18/E:(10,11)(13,14)/rA:30nCCCCCCCCNCCCCCCCCOCCONCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s18;s19;d20;s20;s22;s23;s24;s25;s22s26;s25;s9s13;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H30N2O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1748 |
Area: | 638.196 |
Solvation: | -4.78012 |
Coulombic: | -42.6325 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 406.517 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.16 |
LogP (Chemaxon): | 3.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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