Chemical ID: 5930167

c1ccn2c(c1)nc(c2NC3CCCCC3)c4ccc(cc4)OC(=O)C5CCCCC5
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

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Experimental Annotations

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Descriptor Annotations

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