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Chemical ID: 7158282
Chemical ID:
7158282
Name [?]:
4-(4-isopropoxybenzoyl)-5-(1H-pyridin-5-yl)-1-(3-pyridylmethyl)pyrrolidine-2,3-dione
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=O)C2C(N(C(=O)C2=O)Cc3cccnc3)c4ccc[nH+]c4
InChi [?]:
InChI=1/C25H23N3O4/c1-16(2)32-20-9-7-18(8-10-20)23(29)21-22(19-6-4-12-27-14-19)28(25(31)24(21)30)15-17-5-3-11-26-13-17/h3-14,16,21-22H,15H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,3,23,29,22,28,7,9,6,10,24,30,26,32,20,2,21,8,27,5,13,14,11,18,16,25,31,15,12,19,17,4/E:(1,2)(7,8)(9,10)/rA:32cCCCOCCCCCCCOCCNCOCOCCCCCNCCCCCN+C/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;s15;d16;s13s16;d18;s15;s20;s21;d22;s23;d24;d21s25;s14;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24N3O4+ |
All Atoms: | 56 |
Heavy Atoms: | 32 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -27.3749 |
Area: | 658.883 |
Solvation: | -43.847 |
Coulombic: | -30.1 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 430.476 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.01 |
LogP (Chemaxon): | 2.64 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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