Chemical ID: 6187604

c1cc2c(c(c1)OCC(=O)N3CCCCC3)CCN(C2=O)Cc4ccc(cc4)Cl
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

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Descriptor Annotations

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