Chemical ID: 7158282

CC(C)Oc1ccc(cc1)C(=O)C2C(N(C(=O)C2=O)Cc3cccnc3)c4ccc[nH+]c4
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

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Descriptor Annotations

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