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Chemical ID: 5932944
Chemical ID:
5932944
Name [?]:
5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(2-morpholinoethyl)furan-2-carboxamide
SMILES [?]:
COc1cc2c(cc1OC)CN(CC2)Cc3ccc(o3)C(=O)NCCN4CCOCC4
InChi [?]:
InChI=1/C23H31N3O5/c1-28-21-13-17-5-7-26(15-18(17)14-22(21)29-2)16-19-3-4-20(31-19)23(27)24-6-8-25-9-11-30-12-10-25/h3-4,13-14H,5-12,15-16H2,1-2H3,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,10,17,18,14,24,13,25,27,31,28,30,4,7,11,15,5,6,16,19,3,8,21,23,26,12,22,2,9,29,20/E:(9,10)(11,12)/rA:31cCOCCCCCCOCCNCCCCCCCOCONCCNCCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s5s13;s12;s15;d16;s17;d18;s16s19;s19;d21;s21;s23;s24;s25;s26;s27;s28;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31N3O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.83477 |
Area: | 687.1 |
Solvation: | -8.34273 |
Coulombic: | -61.4203 |
Bond Count [?]
All: | 34 |
Single: | 28 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 429.509 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 0.46 |
LogP (Chemaxon): | 0.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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