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Chemical ID: 6042686
Chemical ID:
6042686
Name [?]:
8-(1,1-dimethylpropyl)-5-[[5-[(4-methyl-1-piperidyl)carbonyl]-2-furyl]methyl]-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
CCC(C)(C)c1ccc2c(c1)N(C(=O)CO2)Cc3ccc(o3)C(=O)N4CCC(CC4)C
InChi [?]:
InChI=1/C25H32N2O4/c1-5-25(3,4)18-6-8-21-20(14-18)27(23(28)16-30-21)15-19-7-9-22(31-19)24(29)26-12-10-17(2)11-13-26/h6-9,14,17H,5,10-13,15-16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,31,4,5,2,7,19,8,20,27,29,26,30,11,17,15,28,6,18,10,9,21,13,23,3,25,12,14,24,16,22/E:(3,4)(10,11)(12,13)/rA:31nCCCCCCCCCCCNCOCOCCCCCOCONCCCCCC/rB:s1;s2;s3;s3;s3;s6;d7;s8;d9;d6s10;s10;s12;d13;s13;s9s15;s12;s17;d18;s19;d20;s18s21;s21;d23;s23;s25;s26;s27;s28;s25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H32N2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7213 |
Area: | 610.266 |
Solvation: | -3.53534 |
Coulombic: | -53.1506 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 424.533 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.52 |
LogP (Chemaxon): | 3.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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