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Chemical ID: 6044533
Chemical ID:
6044533
Name [?]:
2-allyl-5-(4-isopropylphenyl)-8-(p-tolyl)-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione
SMILES [?]:
Cc1ccc(cc1)N2CC3=C(C2=O)C(NC(=O)N3CC=C)c4ccc(cc4)C(C)C
InChi [?]:
InChI=1/C25H27N3O2/c1-5-14-27-21-15-28(20-12-6-17(4)7-13-20)24(29)22(21)23(26-25(27)30)19-10-8-18(9-11-19)16(2)3/h5-13,16,23H,1,14-15H2,2-4H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:21,29,30,1,20,3,7,24,26,23,27,4,6,19,9,28,2,25,22,5,10,11,14,12,16,15,18,8,13,17/E:(2,3)(6,7)(8,9)(10,11)(12,13)/rA:30cCCCCCCCNCCCCOCNCONCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s8s11;d12;s11;s14;s15;d16;s10s16;s18;s19;d20;s14;s22;d23;s24;d25;d22s26;s25;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27N3O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8181 |
Area: | 626.773 |
Solvation: | -2.85119 |
Coulombic: | -50.572 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 401.501 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.15 |
LogP (Chemaxon): | 3.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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