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Chemical ID: 6044843
Chemical ID:
6044843
Name [?]:
5-(3-methoxyphenyl)-2-methyl-8-[2-(1-piperidyl)ethyl]-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione
SMILES [?]:
CN1C2=C(C(NC1=O)c3cccc(c3)OC)C(=O)N(C2)CCN4CCCCC4
InChi [?]:
InChI=1/C21H28N4O3/c1-23-17-14-25(12-11-24-9-4-3-5-10-24)20(26)18(17)19(22-21(23)27)15-7-6-8-16(13-15)28-2/h6-8,13,19H,3-5,9-12,14H2,1-2H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:1,16,26,25,27,11,10,12,24,28,22,21,14,20,9,13,3,4,5,17,7,6,2,23,19,18,8,15/E:(4,5)(9,10)/rA:28cCNCCCNCOCCCCCCOCCONCCCNCCCCC/rB:s1;s2;d3;s4;s5;s2s6;d7;s5;s9;d10;s11;d12;d9s13;s13;s15;s4;d17;s17;s3s19;s19;s21;s22;s23;s24;s25;s26;s23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28N4O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4688 |
Area: | 598.79 |
Solvation: | -4.50094 |
Coulombic: | -59.0224 |
Bond Count [?]
All: | 31 |
Single: | 25 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 384.472 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 0.76 |
LogP (Chemaxon): | -0.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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