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Chemical ID: 6187727
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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