Chemical ID: 5474968

c1ccc(cc1)CN2CCN(CC2)C(=O)c3cc(nc4c3cccc4)c5ccncc5
Chemical ID:
5474968
Name [?]:
(4-benzylpiperazin-1-yl)-[2-(4-pyridyl)-4-quinolyl]-methanone
SMILES [?]:
c1ccc(cc1)CN2CCN(CC2)C(=O)c3cc(nc4c3cccc4)c5ccncc5
InChi [?]:
InChI=1/C26H24N4O/c31-26(30-16-14-29(15-17-30)19-20-6-2-1-3-7-20)23-18-25(21-10-12-27-13-11-21)28-24-9-5-4-8-22(23)24/h1-13,18H,14-17,19H2
InChi Info:
AuxInfo=1/0/N:1,2,6,23,24,3,5,22,25,27,31,28,30,9,13,10,12,17,7,4,26,21,16,20,18,14,29,19,8,11,15/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:31nCCCCCCCNCCNCCCOCCCNCCCCCCCCCNCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;d17;s18;d19;d16s20;s21;d22;s23;s20d24;s18;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H24N4O
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.1796
Area:633.905
Solvation:-3.66808
Coulombic:-33.9918
Bond Count [?]
All:35
Single:23
Double:12
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:408.495
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.8
LogP (Chemaxon):3.63

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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