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Chemical ID: 6187486
Chemical ID:
6187486
Name [?]:
2-benzyl-5-[(4-methyl-1-piperidyl)carbonylmethoxy]-3,4-dihydroisoquinolin-1-one
SMILES [?]:
CC1CCN(CC1)C(=O)COc2cccc3c2CCN(C3=O)Cc4ccccc4
InChi [?]:
InChI=1/C24H28N2O3/c1-18-10-13-25(14-11-18)23(27)17-29-22-9-5-8-21-20(22)12-15-26(24(21)28)16-19-6-3-2-4-7-19/h2-9,18H,10-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,27,26,28,14,25,29,15,13,3,7,18,4,6,19,23,10,2,24,17,16,12,8,21,5,20,9,22,11/E:(3,4)(6,7)(10,11)(13,14)/rA:29nCCCCNCCCOCOCCCCCCCCNCOCCCCCCC/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s17;s18;s19;s16s20;d21;s20;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N2O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8231 |
Area: | 618.557 |
Solvation: | -4.6408 |
Coulombic: | -42.8941 |
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: | 3.73 |
LogP (Chemaxon): | 2.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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