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Chemical ID: 5930637
Chemical ID:
5930637
Name [?]:
[4-[4-methyl-9-(1,1,3,3-tetramethylbutylamino)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]phenyl] heptanoate
SMILES [?]:
CCCCCCC(=O)Oc1ccc(cc1)c2c(n3ccc(cc3n2)C)NC(C)(C)CC(C)(C)C
InChi [?]:
InChI=1/C29H41N3O2/c1-8-9-10-11-12-25(33)34-23-15-13-22(14-16-23)26-27(31-29(6,7)20-28(3,4)5)32-18-17-21(2)19-24(32)30-26/h13-19,31H,8-12,20H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,25,32,33,34,28,29,2,3,4,5,6,12,14,11,15,20,19,22,30,21,13,10,23,7,16,17,31,27,24,26,18,8,9/E:(3,4,5)(6,7)(13,14)(15,16)/rA:34nCCCCCCCOOCCCCCCCCNCCCCCNCNCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;d16;s17;s18;d19;s20;d21;s18s22;s16d23;s21;s17;s26;s27;s27;s27;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H41N3O2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.5138 |
Area: | 720.625 |
Solvation: | -2.50181 |
Coulombic: | -44.8876 |
Bond Count [?]
All: | 36 |
Single: | 28 |
Double: | 8 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 463.655 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 9.09 |
LogP (Chemaxon): | 7.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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