Chemical ID: 6041925

c1ccc(cc1)CN2CCN(CC2)C(=O)CCCN3c4ccccc4OCC3=O
Chemical ID:
6041925
Name [?]:
10-[3-(4-benzylpiperazin-1-yl)carbonylpropyl]-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one
SMILES [?]:
c1ccc(cc1)CN2CCN(CC2)C(=O)CCCN3c4ccccc4OCC3=O
InChi [?]:
InChI=1/C23H27N3O3/c27-22(25-15-13-24(14-16-25)17-19-7-2-1-3-8-19)11-6-12-26-20-9-4-5-10-21(20)29-18-23(26)28/h1-5,7-10H,6,11-18H2
InChi Info:
AuxInfo=1/0/N:1,2,6,22,23,17,3,5,21,24,16,18,9,13,10,12,7,27,4,20,25,14,28,8,11,19,15,29,26/E:(2,3)(7,8)(13,14)(15,16)/rA:29nCCCCCCCNCCNCCCOCCCNCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;s16;s17;s18;s19;s20;d21;s22;d23;d20s24;s25;s26;s19s27;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H27N3O3
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.0259
Area:629.677
Solvation:-4.71597
Coulombic:-46.4304
Bond Count [?]
All:32
Single:24
Double:8
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:393.479
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:1.98
LogP (Chemaxon):1.78

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Descriptor Annotations

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