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Chemical ID: 6187610
Chemical ID:
6187610
Name [?]:
2-[[2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]oxy]-N-cyclohexyl-acetamide
SMILES [?]:
c1cc2c(c(c1)OCC(=O)NC3CCCCC3)CCN(C2=O)Cc4ccc(cc4)Cl
InChi [?]:
InChI=1/C24H27ClN2O3/c25-18-11-9-17(10-12-18)15-27-14-13-20-21(24(27)29)7-4-8-22(20)30-16-23(28)26-19-5-2-1-3-6-19/h4,7-12,19H,1-3,5-6,13-16H2,(H,26,28)
InChi Info:
AuxInfo=1/1/N:15,14,16,1,13,17,2,6,25,29,26,28,18,19,23,8,24,27,12,4,3,5,9,21,30,11,20,10,22,7/E:(2,3)(5,6)(9,10)(11,12)/rA:30nCCCCCCOCCONCCCCCCCCNCOCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s11;s12;s13;s14;s15;s12s16;s4;s18;s19;s3s20;d21;s20;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H27ClN2O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0398 |
Area: | 662.876 |
Solvation: | -4.53206 |
Coulombic: | -48.0287 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 426.936 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.66 |
LogP (Chemaxon): | 3.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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