
 3-{2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-oxoethyl}-4(3H)-quinazolinone

 52 56  0  0  0  0  0  0  0  0999 V2000
    1.0042    1.3508   -0.7363 C   0  0  0  0  0
   -0.4919    1.2949   -0.3834 C   0  0  0  0  0
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    2.8507   -0.6735    1.8906 C   0  0  0  0  0
    4.2191   -0.6367    1.5735 C   0  0  0  0  0
    5.0450   -1.5781    2.1483 C   0  0  0  0  0
    4.5633   -2.5361    3.0087 C   0  0  0  0  0
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    2.3657   -1.6627    2.7790 C   0  0  0  0  0
    5.5410   -3.3659    3.4612 O   0  0  0  0  0
    6.6929   -2.8197    2.7856 C   0  0  0  0  0
    6.3864   -1.6835    1.9521 O   0  0  0  0  0
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   -3.1657    0.9894   -0.4999 O   0  0  0  0  0
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   -6.6633   -0.5027    0.5991 N   0  0  0  0  0
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    1.1060    1.3308   -1.8296 H   0  0  0  0  0
    1.4206    2.3164   -0.4236 H   0  0  0  0  0
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    2.2939    1.3333    1.5575 H   0  0  0  0  0
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    2.8638   -3.3672    4.0249 H   0  0  0  0  0
    1.3079   -1.6993    3.0335 H   0  0  0  0  0
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  1  6  1  0  0  0
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  1 32  1  0  0  0
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M  END

>  <Chemical Name>
3-{2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-oxoethyl}-4(3H)-quinazolinone

>  <PubChem CID>
2079950

>  <Formula>
C22H22N4O4

>  <Molecular Weight>
406.442000

>  <IUPAC Name>
3-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)CN4C=NC5=CC=CC=C5C4=O

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)CN4C=NC5=CC=CC=C5C4=O

>  <InChI Std. ID>
InChI=1S/C22H22N4O4/c27-21(13-26-14-23-18-4-2-1-3-17(18)22(26)28)25-9-7-24(8-10-25)12-16-5-6-19-20(11-16)30-15-29-19/h1-6,11,14H,7-10,12-13,15H2

>  <InChI Key>
IRTKIYUNXYEDTQ-UHFFFAOYSA-N

