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Chemical ID: 5927976
Chemical ID:
5927976
Name [?]:
5-benzyloxy-8-(p-tolyl)-N-tert-butyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
Cc1ccc(cc1)c2c(n3cccc(c3n2)OCc4ccccc4)NC(C)(C)C
InChi [?]:
InChI=1/C25H27N3O/c1-18-12-14-20(15-13-18)22-24(27-25(2,3)4)28-16-8-11-21(23(28)26-22)29-17-19-9-6-5-7-10-19/h5-16,27H,17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,27,28,29,22,21,23,12,20,24,13,3,7,4,6,11,18,2,19,5,14,8,15,9,26,16,25,10,17/E:(2,3,4)(6,7)(9,10)(12,13)(14,15)/rA:29nCCCCCCCCCNCCCCCNOCCCCCCCNCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;d11;s12;d13;s10s14;s8d15;s14;s17;s18;s19;d20;s21;d22;d19s23;s9;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27N3O |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7377 |
Area: | 609.173 |
Solvation: | -3.49158 |
Coulombic: | -35.3303 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 385.501 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.77 |
LogP (Chemaxon): | 5.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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