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Chemical ID: 5927535
Chemical ID:
5927535
Name [?]:
N-benzyl-5-benzyloxy-8-(4-methoxyphenyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
COc1ccc(cc1)c2c(n3cccc(c3n2)OCc4ccccc4)NCc5ccccc5
InChi [?]:
InChI=1/C28H25N3O2/c1-32-24-16-14-23(15-17-24)26-28(29-19-21-9-4-2-5-10-21)31-18-8-13-25(27(31)30-26)33-20-22-11-6-3-7-12-22/h2-18,29H,19-20H2,1H3
InChi Info:
AuxInfo=1/0/N:1,31,23,30,32,22,24,13,29,33,21,25,14,5,7,4,8,12,27,19,28,20,6,3,15,9,16,10,26,17,11,2,18/E:(4,5)(6,7)(9,10)(11,12)(14,15)(16,17)/rA:33nCOCCCCCCCCNCCCCCNOCCCCCCCNCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s15;s18;s19;s20;d21;s22;d23;d20s24;s10;s26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H25N3O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0628 |
Area: | 691.961 |
Solvation: | -5.23626 |
Coulombic: | -43.0646 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 435.517 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.66 |
LogP (Chemaxon): | 5.99 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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