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Chemical ID: 5930280
Chemical ID:
5930280
Name [?]:
[4-[7-(1,1,3,3-tetramethylbutylamino)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl]phenyl] cyclohexanecarboxylate
SMILES [?]:
CC(C)(C)CC(C)(C)Nc1c(nc2n1cccc2)c3ccc(cc3)OC(=O)C4CCCCC4
InChi [?]:
InChI=1/C28H37N3O2/c1-27(2,3)19-28(4,5)30-25-24(29-23-13-9-10-18-31(23)25)20-14-16-22(17-15-20)33-26(32)21-11-7-6-8-12-21/h9-10,13-18,21,30H,6-8,11-12,19H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,8,31,30,32,17,16,29,33,18,20,24,21,23,15,5,19,28,22,13,11,10,26,2,6,12,9,14,27,25/E:(1,2,3)(4,5)(7,8)(11,12)(14,15)(16,17)/rA:33nCCCCCCCCNCCNCNCCCCCCCCCCOCOCCCCCC/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;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H37N3O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.853 |
Area: | 652.86 |
Solvation: | -2.46853 |
Coulombic: | -44.8302 |
Bond Count [?]
All: | 36 |
Single: | 28 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 447.612 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 8.12 |
LogP (Chemaxon): | 6.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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