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Chemical ID: 6041879
Chemical ID:
6041879
Name [?]:
10-[3-(4-acetylpiperazin-1-yl)carbonylpropyl]-3-tert-butyl-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one
SMILES [?]:
CC(=O)N1CCN(CC1)C(=O)CCCN2c3cc(ccc3OCC2=O)C(C)(C)C
InChi [?]:
InChI=1/C22H31N3O4/c1-16(26)23-10-12-24(13-11-23)20(27)6-5-9-25-18-14-17(22(2,3)4)7-8-19(18)29-15-21(25)28/h7-8,14H,5-6,9-13,15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,27,28,29,13,12,19,20,14,5,9,6,8,17,23,2,18,16,21,10,24,26,4,7,15,3,11,25,22/E:(2,3,4)(10,11)(12,13)/rA:29nCCONCCNCCCOCCCNCCCCCCOCCOCCCC/rB:s1;d2;s2;s4;s5;s6;s7;s4s8;s7;d10;s10;s12;s13;s14;s15;s16;d17;s18;d19;d16s20;s21;s22;s15s23;d24;s18;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H31N3O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6892 |
Area: | 635.212 |
Solvation: | -5.19111 |
Coulombic: | -55.0088 |
Bond Count [?]
All: | 31 |
Single: | 25 |
Double: | 6 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 401.499 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 1.87 |
LogP (Chemaxon): | 0.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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