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Chemical ID: 4028090
Chemical ID:
4028090
Name [?]:
2-[(4-benzyloxy-3-methoxy-phenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILES [?]:
COc1cc(ccc1OCc2ccccc2)CN3CCc4cc(c(cc4C3)OC)OC
InChi [?]:
InChI=1/C26H29NO4/c1-28-24-13-20(9-10-23(24)31-18-19-7-5-4-6-8-19)16-27-12-11-21-14-25(29-2)26(30-3)15-22(21)17-27/h4-10,13-15H,11-12,16-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,29,14,13,15,12,16,6,7,20,19,4,22,25,17,27,10,11,5,21,26,8,3,23,24,18,2,30,28,9/E:(5,6)(7,8)/rA:31cCOCCCCCCOCCCCCCCCNCCCCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s5;s17;s18;s19;s20;s21;d22;s23;d24;d21s25;s18s26;s24;s28;s23;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29NO4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.92643 |
Area: | 672.624 |
Solvation: | -8.88916 |
Coulombic: | -34.9267 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 419.513 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.16 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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