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Chemical ID: 5928184
Chemical ID:
5928184
Name [?]:
2-benzyloxy-N-(2,6-dimethylphenyl)-8-isopropyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
Cc1cccc(c1Nc2c(nc3n2cccc3OCc4ccccc4)C(C)C)C
InChi [?]:
InChI=1/C25H27N3O/c1-17(2)22-25(27-23-18(3)10-8-11-19(23)4)28-15-9-14-21(24(28)26-22)29-16-20-12-6-5-7-13-20/h5-15,17,27H,16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:27,28,1,29,23,22,24,4,15,3,5,21,25,16,14,19,26,2,6,20,17,10,7,12,9,11,8,13,18/E:(1,2)(3,4)(6,7)(10,11)(12,13)(18,19)/rA:29nCCCCCCCNCCNCNCCCCOCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;d11;s9s12;s13;d14;s15;s12d16;s17;s18;s19;s20;d21;s22;d23;d20s24;s10;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27N3O |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7021 |
Area: | 606.198 |
Solvation: | -3.45289 |
Coulombic: | -34.278 |
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: | 5.88 |
LogP (Chemaxon): | 6.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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