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Chemical ID: 5930167
Chemical ID:
5930167
Name [?]:
[4-(9-cyclohexylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] cyclohexanecarboxylate
SMILES [?]:
c1ccn2c(c1)nc(c2NC3CCCCC3)c4ccc(cc4)OC(=O)C5CCCCC5
InChi [?]:
InChI=1/C26H31N3O2/c30-26(20-9-3-1-4-10-20)31-22-16-14-19(15-17-22)24-25(27-21-11-5-2-6-12-21)29-18-8-7-13-23(29)28-24/h7-8,13-18,20-21,27H,1-6,9-12H2
InChi Info:
AuxInfo=1/0/N:29,14,28,30,13,15,1,2,27,31,12,16,6,18,22,19,21,3,17,26,11,20,5,8,9,24,10,7,4,25,23/E:(3,4)(5,6)(9,10)(11,12)(14,15)(16,17)/rA:31nCCCNCCNCCNCCCCCCCCCCCCOCOCCCCCC/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;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31N3O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.597 |
Area: | 644.011 |
Solvation: | -2.50331 |
Coulombic: | -44.6514 |
Bond Count [?]
All: | 35 |
Single: | 27 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 417.543 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.61 |
LogP (Chemaxon): | 5.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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