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Chemical ID: 4566639
Chemical ID:
4566639
Name [?]:
1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(isopropyl-methyl-amino)-ethanone
SMILES [?]:
CCOc1ccc(cc1OCC)CC2c3cc(c(cc3CCN2C(=O)CN(C)C(C)C)OCC)OCC
InChi [?]:
InChI=1/C30H44N2O5/c1-8-34-26-13-12-22(17-27(26)35-9-2)16-25-24-19-29(37-11-4)28(36-10-3)18-23(24)14-15-32(25)30(33)20-31(7)21(5)6/h12-13,17-19,21,25H,8-11,14-16,20H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,12,34,37,30,31,28,2,11,33,36,6,5,21,22,13,8,19,16,26,29,7,20,15,14,4,9,18,17,24,27,23,25,3,10,32,35/E:(5,6)/rA:37cCCOCCCCCCOCCCCCCCCCCCCNCOCNCCCCOCCOCC/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;s27;s29;s29;s18;s32;s33;s17;s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H44N2O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.13439 |
Area: | 707.629 |
Solvation: | -8.55634 |
Coulombic: | -50.7369 |
Bond Count [?]
All: | 39 |
Single: | 32 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 512.681 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.6 |
LogP (Chemaxon): | 4.3 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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