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Chemical ID: 6042597
Chemical ID:
6042597
Name [?]:
5-[[5-[4-(4-methoxyphenyl)piperazin-1-yl]carbonyl-2-furyl]methyl]-8-tert-butyl-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
CC(C)(C)c1ccc2c(c1)N(C(=O)CO2)Cc3ccc(o3)C(=O)N4CCN(CC4)c5ccc(cc5)OC
InChi [?]:
InChI=1/C29H33N3O5/c1-29(2,3)20-5-11-25-24(17-20)32(27(33)19-36-25)18-23-10-12-26(37-23)28(34)31-15-13-30(14-16-31)21-6-8-22(35-4)9-7-21/h5-12,17H,13-16,18-19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,37,6,31,35,32,34,18,7,19,26,28,25,29,10,16,14,5,30,33,17,9,8,20,12,22,2,27,24,11,13,23,36,15,21/E:(1,2,3)(6,7)(8,9)(13,14)(15,16)/rA:37nCCCCCCCCCCNCOCOCCCCCOCONCCNCCCCCCCCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;s8s14;s11;s16;d17;s18;d19;s17s20;s20;d22;s22;s24;s25;s26;s27;s24s28;s27;s30;d31;s32;d33;d30s34;s33;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H33N3O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0292 |
Area: | 710.353 |
Solvation: | -5.72968 |
Coulombic: | -65.6092 |
Bond Count [?]
All: | 41 |
Single: | 31 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 503.59 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.3 |
LogP (Chemaxon): | 3.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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