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Chemical ID: 6044538
Chemical ID:
6044538
Name [?]:
5-allyl-2-(4-isopropylphenyl)-8-(2-pyridylmethyl)-3,5,8-triazabicyclo[4.3.0]non-10-ene-4,9-dione
SMILES [?]:
CC(C)c1ccc(cc1)C2C3=C(CN(C3=O)Cc4ccccn4)N(C(=O)N2)CC=C
InChi [?]:
InChI=1/C24H26N4O2/c1-4-13-28-20-15-27(14-19-7-5-6-12-25-19)23(29)21(20)22(26-24(28)30)18-10-8-17(9-11-18)16(2)3/h4-12,16,22H,1,13-15H2,2-3H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:30,1,3,29,20,21,19,5,9,6,8,22,28,17,13,2,4,7,18,12,11,10,15,25,23,27,14,24,16,26/E:(2,3)(8,9)(10,11)/rA:30cCCCCCCCCCCCCCNCOCCCCCCNNCONCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;s13;s11s14;d15;s14;s17;s18;d19;s20;d21;d18s22;s12;s24;d25;s10s25;s24;s28;d29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26N4O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.3248 |
Area: | 626.819 |
Solvation: | -3.34571 |
Coulombic: | -55.0064 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 402.489 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.69 |
LogP (Chemaxon): | 2.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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