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Chemical ID: 4567231
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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