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Chemical ID: 5930297
Chemical ID:
5930297
Name [?]:
[4-[7-(1,1,3,3-tetramethylbutylamino)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl]phenyl] 3-methoxybenzoate
SMILES [?]:
CC(C)(C)CC(C)(C)Nc1c(nc2n1cccc2)c3ccc(cc3)OC(=O)c4cccc(c4)OC
InChi [?]:
InChI=1/C29H33N3O3/c1-28(2,3)19-29(4,5)31-26-25(30-24-12-7-8-17-32(24)26)20-13-15-22(16-14-20)35-27(33)21-10-9-11-23(18-21)34-6/h7-18,31H,19H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,8,35,17,16,30,29,31,18,20,24,21,23,15,33,5,19,28,22,32,13,11,10,26,2,6,12,9,14,27,34,25/E:(1,2,3)(4,5)(13,14)(15,16)/rA:35nCCCCCCCCNCCNCNCCCCCCCCCCOCOCCCCCCOC/rB:s1;s2;s2;s2;s5;s6;s6;s6;s9;d10;s11;d12;s10s13;s14;d15;s16;s13d17;s11;s19;d20;s21;d22;d19s23;s22;s25;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H33N3O3 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3221 |
Area: | 684.838 |
Solvation: | -3.79886 |
Coulombic: | -53.029 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 471.591 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 7.84 |
LogP (Chemaxon): | 6.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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