Chemical ID: 4567231

CCOc1ccc(cc1OCC)CC2c3cc(c(cc3CCN2C(=O)CN4CCCCC4)OCC)OCC
Chemical ID:
4567231
Name [?]:
1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(1-piperidyl)ethanone
SMILES [?]:
CCOc1ccc(cc1OCC)CC2c3cc(c(cc3CCN2C(=O)CN4CCCCC4)OCC)OCC
InChi [?]:
InChI=1/C31H44N2O5/c1-5-35-27-13-12-23(19-28(27)36-6-2)18-26-25-21-30(38-8-4)29(37-7-3)20-24(25)14-17-33(26)31(34)22-32-15-10-9-11-16-32/h12-13,19-21,26H,5-11,14-18,22H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,12,35,38,2,11,34,37,30,29,31,6,5,21,28,32,22,13,8,19,16,26,7,20,15,14,4,9,18,17,24,27,23,25,3,10,33,36/E:(10,11)(15,16)/rA:38cCCOCCCCCCOCCCCCCCCCCCCNCOCNCCCCCOCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;s14;s15;d16;s17;d18;d15s19;s20;s21;s14s22;s23;d24;s24;s26;s27;s28;s29;s30;s27s31;s18;s33;s34;s17;s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H44N2O5
All Atoms:38
Heavy Atoms:38
Chiral Atoms:1
ZAP Information [?]
Total:8.58844
Area:713.936
Solvation:-9.25997
Coulombic:-50.0356
Bond Count [?]
All:41
Single:34
Double:7
Rotors:13
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:524.692
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:4.58
LogP (Chemaxon):4.27

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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