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Chemical ID: 3951248
Chemical ID:
3951248
Name [?]:
5-[(2,6-dimethyl-1-piperidyl)carbonylmethyl]-8-methyl-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
Cc1ccc2c(c1)N(C(=O)CO2)CC(=O)N3C(CCCC3C)C
InChi [?]:
InChI=1/C18H24N2O3/c1-12-7-8-16-15(9-12)19(18(22)11-23-16)10-17(21)20-13(2)5-4-6-14(20)3/h7-9,13-14H,4-6,10-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,22,23,19,20,18,3,4,7,13,11,2,21,17,6,5,14,9,8,16,15,10,12/E:(2,3)(5,6)(13,14)/rA:23cCCCCCCCNCOCOCCONCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s5s11;s8;s13;d14;s14;s16;s17;s18;s19;s16s20;s21;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H24N2O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.39195 |
Area: | 492.076 |
Solvation: | -3.90996 |
Coulombic: | -40.7714 |
Bond Count [?]
All: | 25 |
Single: | 20 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 316.395 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.33 |
LogP (Chemaxon): | 1.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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