[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-quinoxalin-6-ylmethanone

C21H20N4O3 — CID 644909

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-quinoxalin-6-ylmethanone
SMILESO=C(c1ccc2nccnc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H20N4O3/c26-21(16-2-3-17-18(12-16)23-6-5-22-17)25-9-7-24(8-10-25)13-15-1-4-19-20(11-15)28-14-27-19/h1-6,11-12H,7-10,13-14H2
InChIKeyLYQYFKMAVUMODW-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.32
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-quinoxalin-6-ylmethanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-quinoxalin-6-ylmethanone (PubChem CID 644909) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-quinoxalin-6-ylmethanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-quinoxalin-6-ylmethanone
PubChem CID644909
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-quinoxalin-6-ylmethanone
SMILESO=C(c1ccc2nccnc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H20N4O3/c26-21(16-2-3-17-18(12-16)23-6-5-22-17)25-9-7-24(8-10-25)13-15-1-4-19-20(11-15)28-14-27-19/h1-6,11-12H,7-10,13-14H2
InChIKeyLYQYFKMAVUMODW-UHFFFAOYSA-N
XLogP2.32
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

13-[2-(Dimethylamino)ethyl]-2,3-dimethoxybenzo[h][1,3]benzodioxolo[5,6-c][2,6]naphthyridin-12(13H)-one
CID 22256570
16,17-Dimethoxy-20-(2-piperidin-1-ylethyl)-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one
CID 11248198
20-[3-(Dimethylamino)propyl]-16,17-dimethoxy-5,7-dioxa-11,20-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-one
CID 11988333
N-(1,3-benzodioxol-5-yl)-2,3-diethyl-6-quinoxalinecarboxamide
CID 2464350
8-Nitro-2,3-Methylenedioxy-5-[2-(N,N-dimethylamino)ethyl]-5H-dibenzo[c,h] [1,6]naphthyridin-6-one
CID 9801436
9-Nitro-2,3-Methylenedioxy-5-[2-(N,N-Dimethylamino)Ethyl]-5H-Dibenzo[c,h][1,6]Naphthyridin-6-One
CID 10111979
10-Amino-2,3-Methylenedioxy-5-[2-(N,N-Dimethylamino)Ethyl]-5H-Dibenzo[c,h][1,6]Naphthyridin-6-One
CID 11025207
8-Amino-2,3-Methylenedioxy-5-[2-(N,N-dimethylamino)ethyl]-5H-dibenzo[c,h][1,6]naphthyridin-6-one
CID 11047052
9-Amino-2,3-Methylenedioxy-5-[2-(N,N-Dimethylamino)Ethyl]-5H-Dibenzo[c,h][1,6]Naphthyridin-6-One
CID 11079326
5-(2-Dimethylaminoethyl)-2,3-methylenedioxy-5h-dibenzo[c,h][1,6]naphthyridin-6-one
CID 11121987
[3-(6-Methoxy-3-pyridinyl)quinoxalin-6-yl]-piperidin-1-ylmethanone
CID 135300411
N-[(4-methoxyphenyl)methyl]quinoxaline-6-carboxamide
CID 654229

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-quinoxalin-6-ylmethanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-quinoxalin-6-ylmethanone (CID 644909) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-quinoxalin-6-ylmethanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-quinoxalin-6-ylmethanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-quinoxalin-6-ylmethanone is O=C(c1ccc2nccnc2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-quinoxalin-6-ylmethanone?
The InChIKey is LYQYFKMAVUMODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c26-21(16-2-3-17-18(12-16)23-6-5-22-17)25-9-7-24(8-10-25)13-15-1-4-19-20(11-15)28-14-27-19/h1-6,11-12H,7-10,13-14H2.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-quinoxalin-6-ylmethanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-quinoxalin-6-ylmethanone has a molecular weight of 376.42 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-quinoxalin-6-ylmethanone is sourced from PubChem (CID 644909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).