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Chemical ID: 6042676
Chemical ID:
6042676
Name [?]:
8-(1,1-dimethylpropyl)-5-[[5-[4-(2-ethoxyphenyl)piperazin-1-yl]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)N4CCN(CC4)c5ccccc5OCC
InChi [?]:
InChI=1/C31H37N3O5/c1-5-31(3,4)22-11-13-27-25(19-22)34(29(35)21-38-27)20-23-12-14-28(39-23)30(36)33-17-15-32(16-18-33)24-9-7-8-10-26(24)37-6-2/h7-14,19H,5-6,15-18,20-21H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,39,4,5,2,38,33,34,32,35,7,19,8,20,27,29,26,30,11,17,15,6,18,31,10,36,9,21,13,23,3,28,25,12,14,24,37,16,22/E:(3,4)(15,16)(17,18)/rA:39nCCCCCCCCCCCNCOCOCCCCCOCONCCNCCCCCCCCOCC/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;s31;d32;s33;d34;d31s35;s36;s37;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H37N3O5 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5383 |
Area: | 747.502 |
Solvation: | -6.1492 |
Coulombic: | -66.4225 |
Bond Count [?]
All: | 43 |
Single: | 33 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 531.643 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 5.3 |
LogP (Chemaxon): | 4.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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