Chemical ID: 6187727

Cc1ccccc1CN2CCc3c(cccc3OCC(=O)N4CCCCC4)C2=O
Chemical ID:
6187727
Name [?]:
2-(o-tolylmethyl)-5-(1-piperidylcarbonylmethoxy)-3,4-dihydroisoquinolin-1-one
SMILES [?]:
Cc1ccccc1CN2CCc3c(cccc3OCC(=O)N4CCCCC4)C2=O
InChi [?]:
InChI=1/C24H28N2O3/c1-18-8-3-4-9-19(18)16-26-15-12-20-21(24(26)28)10-7-11-22(20)29-17-23(27)25-13-5-2-6-14-25/h3-4,7-11H,2,5-6,12-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,4,5,24,26,15,3,6,14,16,11,23,27,10,8,19,2,7,12,13,17,20,28,22,9,21,29,18/E:(5,6)(13,14)/rA:29nCCCCCCCCNCCCCCCCCOCCONCCCCCCO/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;s9s13;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H28N2O3
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:10.6171
Area:615.91
Solvation:-4.78065
Coulombic:-42.33
Bond Count [?]
All:32
Single:24
Double:8
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:392.491
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.65
LogP (Chemaxon):3.06

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Descriptor Annotations

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