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Chemical ID: 4708319
Chemical ID:
4708319
Name [?]:
N,N-bis(3,4-dihydro-1H-isoquinolin-1-yl)-N'-tert-butyl-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
SMILES [?]:
CC(C)(C)NC(=O)C1Cc2ccccc2CN1C(=O)Nc3ccc(cc3)OC
InChi [?]:
InChI=1/C22H27N3O3/c1-22(2,3)24-20(26)19-13-15-7-5-6-8-16(15)14-25(19)21(27)23-17-9-11-18(28-4)12-10-17/h5-12,19H,13-14H2,1-4H3,(H,23,27)(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,3,4,28,12,13,11,14,22,26,23,25,9,16,10,15,21,24,8,6,18,2,20,5,17,7,19,27/E:(1,2,3)(9,10)(11,12)/rA:28cCCCCNCOCCCCCCCCCNCONCCCCCCOC/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s15;s8s16;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s24;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27N3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.75183 |
Area: | 580.611 |
Solvation: | -4.76345 |
Coulombic: | -58.4227 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 381.468 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.1 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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