Chemical ID: 4028090

COc1cc(ccc1OCc2ccccc2)CN3CCc4cc(c(cc4C3)OC)OC
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

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