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Chemical ID: 4913139
Chemical ID:
4913139
Name [?]:
dimethyl 3,7-dimethyl-9-oxo-2,4-bis(2-pyridyl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
SMILES [?]:
CN1CC2(C(N(C(C(C1)(C2=O)C(=O)OC)c3ccccn3)C)c4ccccn4)C(=O)OC
InChi [?]:
InChI=1/C23H26N4O5/c1-26-13-22(20(29)31-3)17(15-9-5-7-11-24-15)27(2)18(16-10-6-8-12-25-16)23(14-26,19(22)28)21(30)32-4/h5-12,17-18H,13-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,22,15,32,18,25,19,26,17,24,20,27,9,3,16,23,7,5,10,12,29,8,4,21,28,2,6,11,13,30,14,31/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(29,30)(31,32)/rA:32cCNCCCNCCCCOCOOCCCCCCNCCCCCCNCOOC/rB:s1;s2;s3;s4;s5;s6;s7;s2s8;s4s8;d10;s8;d12;s12;s14;s7;s16;d17;s18;d19;d16s20;s6;s5;s23;d24;s25;d26;d23s27;s4;d29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N4O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 6.77879 |
Area: | 560.98 |
Solvation: | -7.2457 |
Coulombic: | -60.9721 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 438.477 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | -0.03 |
LogP (Chemaxon): | 1.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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