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Chemical ID: 6187604
Chemical ID:
6187604
Name [?]:
2-[(4-chlorophenyl)methyl]-5-(1-piperidylcarbonylmethoxy)-3,4-dihydroisoquinolin-1-one
SMILES [?]:
c1cc2c(c(c1)OCC(=O)N3CCCCC3)CCN(C2=O)Cc4ccc(cc4)Cl
InChi [?]:
InChI=1/C23H25ClN2O3/c24-18-9-7-17(8-10-18)15-26-14-11-19-20(23(26)28)5-4-6-21(19)29-16-22(27)25-12-2-1-3-13-25/h4-10H,1-3,11-16H2
InChi Info:
AuxInfo=1/0/N:14,13,15,1,2,6,24,28,25,27,17,12,16,18,22,8,23,26,4,3,5,9,20,29,11,19,10,21,7/E:(2,3)(7,8)(9,10)(12,13)/rA:29nCCCCCCOCCONCCCCCCCNCOCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s11;s12;s13;s14;s11s15;s4;s17;s18;s3s19;d20;s19;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25ClN2O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2853 |
Area: | 635.237 |
Solvation: | -4.59558 |
Coulombic: | -42.7937 |
Bond Count [?]
All: | 32 |
Single: | 24 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 412.909 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.84 |
LogP (Chemaxon): | 3.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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