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Chemical ID: 5927981
Chemical ID:
5927981
Name [?]:
2-benzyloxy-8-styryl-N-tert-butyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
CC(C)(C)Nc1c(nc2n1cccc2OCc3ccccc3)C=Cc4ccccc4
InChi [?]:
InChI=1/C26H27N3O/c1-26(2,3)28-24-22(17-16-20-11-6-4-7-12-20)27-25-23(15-10-18-29(24)25)30-19-21-13-8-5-9-14-21/h4-18,28H,19H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,28,20,27,29,19,21,12,26,30,18,22,13,24,23,11,16,25,17,7,14,6,9,2,8,5,10,15/E:(1,2,3)(6,7)(8,9)(11,12)(13,14)/rA:30nCCCCNCCNCNCCCCOCCCCCCCCCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s7;d8;s6s9;s10;d11;s12;s9d13;s14;s15;s16;s17;d18;s19;d20;d17s21;s7;w23;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H27N3O |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7774 |
Area: | 587.964 |
Solvation: | -3.9217 |
Coulombic: | -35.2861 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 397.512 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.6 |
LogP (Chemaxon): | 5.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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