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Chemical ID: 5930169
Chemical ID:
5930169
Name [?]:
[4-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 3-cyclopentylpropanoate
SMILES [?]:
c1ccn2c(c1)nc(c2NC3CCCCC3)c4ccc(cc4)OC(=O)CCC5CCCC5
InChi [?]:
InChI=1/C27H33N3O2/c31-25(18-13-20-8-4-5-9-20)32-23-16-14-21(15-17-23)26-27(28-22-10-2-1-3-11-22)30-19-7-6-12-24(30)29-26/h6-7,12,14-17,19-20,22,28H,1-5,8-11,13,18H2
InChi Info:
AuxInfo=1/0/N:14,13,15,30,31,1,2,29,32,12,16,6,27,18,22,19,21,26,3,28,17,11,20,5,24,8,9,10,7,4,25,23/E:(2,3)(4,5)(8,9)(10,11)(14,15)(16,17)/rA:32nCCCNCCNCCNCCCCCCCCCCCCOCOCCCCCCC/rB:s1;d2;s3;s4;d1s5;d5;s7;s4d8;s9;s10;s11;s12;s13;s14;s11s15;s8;s17;d18;s19;d20;d17s21;s20;s23;d24;s24;s26;s27;s28;s29;s30;s28s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33N3O2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.3902 |
Area: | 680.907 |
Solvation: | -2.63251 |
Coulombic: | -44.3655 |
Bond Count [?]
All: | 36 |
Single: | 28 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 431.57 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.39 |
LogP (Chemaxon): | 6.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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