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Chemical ID: 4059894
Chemical ID:
4059894
Name [?]:
N-(2-isopropyl-6-methyl-phenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILES [?]:
Cc1cccc(c1NC(=O)N2CCc3cc(c(cc3C2)OC)OC)C(C)C
InChi [?]:
InChI=1/C22H28N2O3/c1-14(2)18-8-6-7-15(3)21(18)23-22(25)24-10-9-16-11-19(26-4)20(27-5)12-17(16)13-24/h6-8,11-12,14H,9-10,13H2,1-5H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:26,27,1,24,22,4,3,5,13,12,15,18,20,25,2,14,19,6,16,17,7,9,8,11,10,23,21/E:(1,2)/rA:27nCCCCCCCNCONCCCCCCCCCOCOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s12;s13;s14;d15;s16;d17;d14s18;s11s19;s17;s21;s16;s23;s6;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28N2O3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.95149 |
Area: | 585.76 |
Solvation: | -5.69251 |
Coulombic: | -44.7168 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 368.469 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.6 |
LogP (Chemaxon): | 3.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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