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Chemical ID: 5930393
Chemical ID:
5930393
Name [?]:
[4-[3-bromo-9-(1,1,3,3-tetramethylbutylamino)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]-2-methoxy-phenyl] propanoate
SMILES [?]:
CCC(=O)Oc1ccc(cc1OC)c2c(n3cc(ccc3n2)Br)NC(C)(C)CC(C)(C)C
InChi [?]:
InChI=1/C25H32BrN3O3/c1-8-21(30)32-18-11-9-16(13-19(18)31-7)22-23(28-25(5,6)15-24(2,3)4)29-14-17(26)10-12-20(29)27-22/h9-14,28H,8,15H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,30,31,32,26,27,13,2,8,19,7,20,10,17,28,9,18,6,11,21,3,14,15,29,25,23,22,24,16,4,12,5/E:(2,3,4)(5,6)/rA:32nCCCOOCCCCCCOCCCNCCCCCNBrNCCCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;d14;s15;s16;d17;s18;d19;s16s20;s14d21;s18;s15;s24;s25;s25;s25;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H32BrN3O3 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6714 |
Area: | 648.778 |
Solvation: | -3.54802 |
Coulombic: | -50.9719 |
Bond Count [?]
All: | 34 |
Single: | 26 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 502.444 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.82 |
LogP (Chemaxon): | 6.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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