Chemical ID: 5930280

CC(C)(C)CC(C)(C)Nc1c(nc2n1cccc2)c3ccc(cc3)OC(=O)C4CCCCC4
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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